Photo of Professor Roy Goodacre

Professor Roy Goodacre FRSC, FLSW, FSAS

Professor of Biological Chemistry Biochemistry & Systems Biology

Publications

Selected Publications

  1. Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry (Journal article - 2011)
  2. Metabolomics by numbers: acquiring and understanding global metabolite data (Journal article - 2004)
  3. Guidelines and considerations for the use of system suitability and quality control samples in mass spectrometry assays applied in untargeted clinical metabolomic studies. (Journal article - 2018)
  4. Recent developments in quantitative SERS: Moving towards absolute quantification (Journal article - 2018)
  5. Absolute Quantification of Uric Acid in Human Urine Using Surface Enhanced Raman Scattering with the Standard Addition Method (Journal article - 2017)

2021

Assessing the impact of nitrogen supplementation in oats across multiple growth locations and years with targeted phenotyping and high-resolution metabolite profiling approaches. (Journal article)

Allwood, J. W., Martinez-Martin, P., Xu, Y., Cowan, A., Pont, S., Griffiths, I., . . . Howarth, C. (2021). Assessing the impact of nitrogen supplementation in oats across multiple growth locations and years with targeted phenotyping and high-resolution metabolite profiling approaches.. Food chemistry, 355, 129585. doi:10.1016/j.foodchem.2021.129585

DOI: 10.1016/j.foodchem.2021.129585

The Role of Raman Spectroscopy Within Quantitative Metabolomics (Journal article)

Lima, C., Muhamadali, H., & Goodacre, R. (2021). The Role of Raman Spectroscopy Within Quantitative Metabolomics.. Annual review of analytical chemistry (Palo Alto, Calif.). doi:10.1146/annurev-anchem-091420-092323

DOI: 10.1146/annurev-anchem-091420-092323

The 2021 Metabolomics publication awards. (Journal article)

Goodacre, R. (2021). The 2021 Metabolomics publication awards.. Metabolomics : Official journal of the Metabolomic Society, 17(4), 35. doi:10.1007/s11306-021-01785-4

DOI: 10.1007/s11306-021-01785-4

Metabolomics of sebum reveals lipid dysregulation in Parkinson's disease (Journal article)

Sinclair, E., Trivedi, D. K., Sarkar, D., Walton-Doyle, C., Milne, J., Kunath, T., . . . Barran, P. (2021). Metabolomics of sebum reveals lipid dysregulation in Parkinson's disease. NATURE COMMUNICATIONS, 12(1). doi:10.1038/s41467-021-21669-4

DOI: 10.1038/s41467-021-21669-4

2020

Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study (Journal article)

Guo, S., Beleites, C., Neugebauer, U., Abalde-Cela, S., Afseth, N. K., Alsamad, F., . . . Bocklitz, T. (2020). Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study. ANALYTICAL CHEMISTRY, 92(24), 15745-15756. doi:10.1021/acs.analchem.0c02696

DOI: 10.1021/acs.analchem.0c02696

Detection and quantification of exhaled volatile organic compounds in mechanically ventilated patients - comparison of two sampling methods. (Journal article)

van Oort, P. M. P., White, I. R., Ahmed, W., Johnson, C., Bannard-Smith, J., Felton, T., . . . Fowler, S. J. (2020). Detection and quantification of exhaled volatile organic compounds in mechanically ventilated patients - comparison of two sampling methods.. The Analyst. doi:10.1039/c9an01134j

DOI: 10.1039/c9an01134j

Targeting Methionine Synthase in a Fungal Pathogen Causes a Metabolic Imbalance That Impacts Cell Energetics, Growth, and Virulence. (Journal article)

Scott, J., Sueiro-Olivares, M., Thornton, B. P., Owens, R. A., Muhamadali, H., Fortune-Grant, R., . . . Amich, J. (2020). Targeting Methionine Synthase in a Fungal Pathogen Causes a Metabolic Imbalance That Impacts Cell Energetics, Growth, and Virulence. MBIO, 11(5). doi:10.1128/mBio.01985-20

DOI: 10.1128/mbio.01985-20

Effects of high relative humidity and dry purging on VOCs obtained during breath sampling on common sorbent tubes. (Journal article)

Wilkinson, M., White, I. R., Goodacre, R., Nijsen, T. M. E., & Fowler, S. J. (2020). Effects of high relative humidity and dry purging on VOCs obtained during breath sampling on common sorbent tubes.. Journal of Breath Research: volatiles for medical diagnosis, 14(4). doi:10.1088/1752-7163/ab7e17

DOI: 10.1088/1752-7163/ab7e17

Sensitive and selective detection of DNA fragments associated with Ganoderma boninense by DNA-nanoparticle conjugate hybridisation (Journal article)

Rani, E., Mohshim, S. A., Yusof, N. H., Ahmad, M. Z., Goodacre, R., Alang Ahmad, S. A., & Wong, L. S. (2020). Sensitive and selective detection of DNA fragments associated with Ganoderma boninense by DNA-nanoparticle conjugate hybridisation. Journal of Materials Science, 55(30), 14965-14979. doi:10.1007/s10853-020-05058-8

DOI: 10.1007/s10853-020-05058-8

Evaluation of Sample Preparation Methods for Inter-Laboratory Metabolomics Investigation of Streptomyces lividans TK24 (Journal article)

Muhamadali, H., Simoens, K., Xu, Y., Nicolai, B., Bernaerts, K., & Goodacre, R. (2020). Evaluation of Sample Preparation Methods for Inter-Laboratory Metabolomics Investigation of Streptomyces lividans TK24. METABOLITES, 10(9). doi:10.3390/metabo10090379

DOI: 10.3390/metabo10090379

Comparison of liver and plasma metabolic profiles in piglets of different ages as animal models for paediatric population. (Journal article)

Albóniga, O. E., González, O., Alonso, R. M., Xu, Y., & Goodacre, R. (2020). Comparison of liver and plasma metabolic profiles in piglets of different ages as animal models for paediatric population.. The Analyst. doi:10.1039/d0an00254b

DOI: 10.1039/d0an00254b

Raman Spectroscopy to Monitor Post-Translational Modifications and Degradation in Monoclonal Antibody Therapeutics. (Journal article)

McAvan, B. S., Bowsher, L. A., Powell, T., O'Hara, J. F., Spitali, M., Goodacre, R., & Doig, A. J. (2020). Raman Spectroscopy to Monitor Post-Translational Modifications and Degradation in Monoclonal Antibody Therapeutics.. Analytical Chemistry, 92(15), 10381-10389. doi:10.1021/acs.analchem.0c00627

DOI: 10.1021/acs.analchem.0c00627

Assessment of transdermal delivery of topical compounds in skin scarring using a novel combined approach of Raman spectroscopy and HPLC. (Journal article)

Basson, R., Lima, C., Muhamadali, H., Li, W., Hollywood, K., Li, L., . . . Bayat, A. (2020). Assessment of transdermal delivery of topical compounds in skin scarring using a novel combined approach of Raman spectroscopy and HPLC.. Adv Wound Care (New Rochelle). doi:10.1089/wound.2020.1154

DOI: 10.1089/wound.2020.1154

Quantification of protein glycation using vibrational spectroscopy. (Journal article)

McAvan, B. S., France, A. P., Bellina, B., Barran, P. E., Goodacre, R., & Doig, A. J. (2020). Quantification of protein glycation using vibrational spectroscopy.. The Analyst. doi:10.1039/c9an02318f

DOI: 10.1039/c9an02318f

The 2020 metabolomics publication awards. (Journal article)

Goodacre, R. (2020). The 2020 metabolomics publication awards. METABOLOMICS, 16(5). doi:10.1007/s11306-020-01664-4

DOI: 10.1007/s11306-020-01664-4

Radiation Tolerance of Pseudanabaena catenata, a Cyanobacterium Relevant to the First Generation Magnox Storage Pond (Journal article)

Foster, L., Muhamadali, H., Boothman, C., Sigee, D., Pittman, J. K., Goodacre, R., . . . Lloyd, J. R. (2020). Radiation Tolerance of Pseudanabaena catenata, a Cyanobacterium Relevant to the First Generation Magnox Storage Pond. FRONTIERS IN MICROBIOLOGY, 11. doi:10.3389/fmicb.2020.00515

DOI: 10.3389/fmicb.2020.00515

Comparative Metabolomics and Molecular Phylogenetics of Melon (Cucumis melo, Cucurbitaceae) Biodiversity (Journal article)

Moing, A., Allwood, J. W., Aharoni, A., Baker, J., Beale, M. H., Ben-Dor, S., . . . Schaffer, A. A. (2020). Comparative Metabolomics and Molecular Phylogenetics of Melon (Cucumis melo, Cucurbitaceae) Biodiversity. METABOLITES, 10(3). doi:10.3390/metabo10030121

DOI: 10.3390/metabo10030121

Surface Enhanced Raman Spectroscopy for quantitative analysis: results of a large-scale European multi-instrument interlaboratory study. (Journal article)

Fornasaro, S., Alsamad, F., Baia, M., Batista de Carvalho, L. A. E., Beleites, C., Byrne, H. J., . . . Bonifacio, A. (2020). Surface Enhanced Raman Spectroscopy for Quantitative Analysis: Results of a Large-Scale European Multi-Instrument Interlaboratory Study. ANALYTICAL CHEMISTRY, 92(5), 4053-4064. doi:10.1021/acs.analchem.9b05658

DOI: 10.1021/acs.analchem.9b05658

Development of a sensor device with polymer-coated piezoelectric micro-cantilevers for detection of volatile organic compounds (Journal article)

Ahmed, W. M., Steenwelle, R. J. A., Knobel, H. H., Davie, A., Steijvers, R., Verhoeckx, F., . . . Nijsen, T. M. (2020). Development of a sensor device with polymer-coated piezoelectric micro-cantilevers for detection of volatile organic compounds. Measurement Science and Technology, 31(3), 035103. doi:10.1088/1361-6501/ab4f2f

DOI: 10.1088/1361-6501/ab4f2f

A microbiome and metabolomic signature of phases of cutaneous healing identified by profiling sequential acute wounds of human skin: An exploratory study (Journal article)

Ashrafi, M., Xu, Y., Muhamadali, H., White, I., Wilkinson, M., Hollywood, K., . . . Bayat, A. (2020). A microbiome and metabolomic signature of phases of cutaneous healing identified by profiling sequential acute wounds of human skin: An exploratory study. PLOS ONE, 15(2). doi:10.1371/journal.pone.0229545

DOI: 10.1371/journal.pone.0229545

Optimization of XCMS parameters for LC-MS metabolomics: an assessment of automated versus manual tuning and its effect on the final results (Journal article)

Alboniga, O. E., Gonzalez, O., Alonso, R. M., Xu, Y., & Goodacre, R. (2020). Optimization of XCMS parameters for LC-MS metabolomics: an assessment of automated versus manual tuning and its effect on the final results. METABOLOMICS, 16(1). doi:10.1007/s11306-020-1636-9

DOI: 10.1007/s11306-020-1636-9

Simultaneous quantification of the boar-taint compounds skatole and androstenone by surface-enhanced Raman scattering (SERS) and multivariate data analysis (Journal article)

Sorensen, K. M., Westley, C., Goodacre, R., & Engelsen, S. B. (2015). Simultaneous quantification of the boar-taint compounds skatole and androstenone by surface-enhanced Raman scattering (SERS) and multivariate data analysis. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 407(25), 7787-7795. doi:10.1007/s00216-015-8945-2

DOI: 10.1007/s00216-015-8945-2

2019

Rapid differentiation of Campylobacter jejuni cell wall mutants using Raman spectroscopy, SERS and mass spectrometry combined with chemometrics. (Journal article)

Chisanga, M., Linton, D., Muhamadali, H., Ellis, D. I., Kimber, R. L., Mironov, A., & Goodacre, R. (2019). Rapid differentiation of Campylobacter jejuni cell wall mutants using Raman spectroscopy, SERS and mass spectrometry combined with chemometrics.. The Analyst. doi:10.1039/c9an02026h

DOI: 10.1039/c9an02026h

Global metabolite profiles of rice brown planthopper-resistant traits reveal potential secondary metabolites for both constitutive and inducible defenses (Journal article)

Uawisetwathana, U., Chevallier, O. P., Xu, Y., Kamolsukyeunyong, W., Nookaew, I., Somboon, T., . . . Karoonuthaisiri, N. (2019). Global metabolite profiles of rice brown planthopper-resistant traits reveal potential secondary metabolites for both constitutive and inducible defenses. METABOLOMICS, 15(12). doi:10.1007/s11306-019-1616-0

DOI: 10.1007/s11306-019-1616-0

Metabolic dysregulation in vitamin E and carnitine shuttle energy mechanisms associate with human frailty (Journal article)

Rattray, N. J. W., Trivedi, D. K., Xu, Y., Chandola, T., Johnson, C. H., Marshall, A. D., . . . Goodacre, R. (2019). Metabolic dysregulation in vitamin E and carnitine shuttle energy mechanisms associate with human frailty. NATURE COMMUNICATIONS, 10. doi:10.1038/s41467-019-12716-2

DOI: 10.1038/s41467-019-12716-2

Present and Future of Surface-Enhanced Raman Scattering. (Journal article)

Langer, J., Jimenez de Aberasturi, D., Aizpurua, J., Alvarez-Puebla, R. A., Auguié, B., Baumberg, J. J., . . . Liz-Marzán, L. M. (2019). Present and Future of Surface-Enhanced Raman Scattering.. ACS nano. doi:10.1021/acsnano.9b04224

DOI: 10.1021/acsnano.9b04224

Circadian rhythm of exhaled biomarkers in health and asthma (Journal article)

Wilkinson, M., Maidstone, R., Loudon, A., Blaikley, J., White, I. R., Singh, D., . . . Durrington, H. J. (2019). Circadian rhythm of exhaled biomarkers in health and asthma. EUROPEAN RESPIRATORY JOURNAL, 54(4). doi:10.1183/13993003.01068-2019

DOI: 10.1183/13993003.01068-2019

Data mining and visualisation: general discussion (Journal article)

Afonso, C., Barrow, M. P., Davies, A. N., Delsuc, M. -A., Ebbels, T., Fernandez-Lima, F., . . . van der Hooft, J. J. J. (2019). Data mining and visualisation: general discussion. FARADAY DISCUSSIONS, 218, 354-371. doi:10.1039/C9FD90044F

DOI: 10.1039/C9FD90044F

Dealing with complexity: general discussion (Journal article)

Afonso, C., Barrow, M. P., Bell, N. G. A., Davies, A. N., Duca, D., Focsa, C., . . . van Zelst, F. H. M. (2019). Dealing with complexity: general discussion. FARADAY DISCUSSIONS, 218, 138-156. doi:10.1039/C9FD90055A

DOI: 10.1039/C9FD90055A

Future challenges and new approaches: general discussion (Journal article)

Afonso, C., Chaux, C., Davies, A. N., Delsuc, M. -A., Lima, F. F., Gauchotte-Lindsay, C., . . . van der Hooft, J. J. J. (2019). Future challenges and new approaches: general discussion. FARADAY DISCUSSIONS, 218, 505-523. doi:10.1039/c9fd90046b

DOI: 10.1039/c9fd90046b

High resolution techniques: general discussion (Journal article)

Adair, E., Afonso, C., Bell, N. G. A., Davies, A. N., Delsuc, M. -A., Godfrey, R., . . . Zherebker, A. (2019). High resolution techniques: general discussion. FARADAY DISCUSSIONS, 218, 247-267. doi:10.1039/c9fd90045d

DOI: 10.1039/c9fd90045d

The blind men and the elephant: challenges in the analysis of complex natural mixtures (Journal article)

Goodacre, R. (2019). The blind men and the elephant: challenges in the analysis of complex natural mixtures. FARADAY DISCUSSIONS, 218, 524-539. doi:10.1039/c9fd00074g

DOI: 10.1039/c9fd00074g

Are omics the death of Good Sampling Practice? (Journal article)

Davies, A. N., & Goodacre, R. (2019). Are omics the death of Good Sampling Practice?. Spectroscopy Europe, 31(3), 17-19.

Rapid Detection and Quantification of Novel Psychoactive Substances (NPS) Using Raman Spectroscopy and Surface-Enhanced Raman Scattering (Journal article)

Goodacre, R. (n.d.). Rapid Detection and Quantification of Novel Psychoactive Substances (NPS) Using Raman Spectroscopy and Surface-Enhanced Raman Scattering. Frontiers in Chemistry. doi:10.3389/fchem.2019.00412

DOI: 10.3389/fchem.2019.00412

Exhaled breath metabolomics reveals a pathogen-specific response in a rat pneumonia model for two human pathogenic bacteria: a proof-of-concept study. (Journal article)

van Oort, P. M., Brinkman, P., Slingers, G., Koppen, G., Maas, A., Roelofs, J. J., . . . Bos, L. D. (2019). Exhaled breath metabolomics reveals a pathogen-specific response in a rat pneumonia model for two human pathogenic bacteria: a proof-of-concept study.. American journal of physiology. Lung cellular and molecular physiology, 316(5), L751-L756. doi:10.1152/ajplung.00449.2018

DOI: 10.1152/ajplung.00449.2018

Discovery of Volatile Biomarkers of Parkinson's Disease from Sebum (Journal article)

Trivedi, D. K., Sinclair, E., Xu, Y., Sarkar, D., Walton-Doyle, C., Liscio, C., . . . Barran, P. (2019). Discovery of Volatile Biomarkers of Parkinson's Disease from Sebum. ACS CENTRAL SCIENCE, 5(4), 599-606. doi:10.1021/acscentsci.8b00879

DOI: 10.1021/acscentsci.8b00879

NEWS: the 2019 Metabolomics publication awards (Journal article)

Goodacre, R. (2019). NEWS: the 2019 Metabolomics publication awards. METABOLOMICS, 15(5). doi:10.1007/s11306-019-1528-z

DOI: 10.1007/s11306-019-1528-z

Central Metabolism Is Tuned to the Availability of Oxygen in Developing Melon Fruit (Journal article)

Mori, K., Beauvoit, B. P., Biais, B., Chabane, M., Allwood, J. W., Deborde, C., . . . Gibon, Y. (n.d.). Central Metabolism Is Tuned to the Availability of Oxygen in Developing Melon Fruit. Frontiers in Plant Science, 10. doi:10.3389/fpls.2019.00594

DOI: 10.3389/fpls.2019.00594

Polymer Pen Lithography-Fabricated DNA Arrays for Highly Sensitive and Selective Detection of Unamplified Ganoderma Boninense DNA (Journal article)

Rani, E., Mohshim, S. A., Ahmad, M. Z., Goodacre, R., Ahmad, S. A. A., & Wong, L. S. (2019). Polymer Pen Lithography-Fabricated DNA Arrays for Highly Sensitive and Selective Detection of Unamplified Ganoderma Boninense DNA. POLYMERS, 11(3). doi:10.3390/polym11030561

DOI: 10.3390/polym11030561

Enhancing disease diagnosis: Biomedical applications of surface-enhanced raman scattering (Journal article)

Chisanga, M., Muhamadali, H., Ellis, D. I., & Goodacre, R. (2019). Enhancing disease diagnosis: Biomedical applications of surface-enhanced raman scattering. Applied Sciences (Switzerland), 9(6). doi:10.3390/app9061163

DOI: 10.3390/app9061163

Rapid UHPLC-MS metabolite profiling and phenotypic assays reveal genotypic impacts of nitrogen supplementation in oats (Journal article)

Allwood, J. W., Xu, Y., Martinez-Martin, P., Palau, R., Cowan, A., Goodacre, R., . . . Howarth, C. (2019). Rapid UHPLC-MS metabolite profiling and phenotypic assays reveal genotypic impacts of nitrogen supplementation in oats. METABOLOMICS, 15(3). doi:10.1007/s11306-019-1501-x

DOI: 10.1007/s11306-019-1501-x

Ultrasensitive Colorimetric Detection of Murine Norovirus Using NanoZyme Aptasensor (Journal article)

Weerathunge, P., Ramanathan, R., Torok, V. A., Hodgson, K., Xu, Y., Goodacre, R., . . . Bansal, V. (2019). Ultrasensitive Colorimetric Detection of Murine Norovirus Using NanoZyme Aptasensor. ANALYTICAL CHEMISTRY, 91(5), 3270-3276. doi:10.1021/acs.analchem.8b03300

DOI: 10.1021/acs.analchem.8b03300

Detection of the adulteration of fresh coconut water via NMR spectroscopy and chemometrics (Journal article)

Richardson, P. I. C., Muhamadali, H., Lei, Y., Golovanov, A. P., Ellis, D. I., & Goodacre, R. (2019). Detection of the adulteration of fresh coconut water via NMR spectroscopy and chemometrics. ANALYST, 144(4), 1401-1408. doi:10.1039/c8an01964a

DOI: 10.1039/c8an01964a

Rapid quantification of the adulteration of fresh coconut water by dilution and sugars using Raman spectroscopy and chemometrics (Journal article)

Richardson, P. I. C., Muhamadali, H., Ellis, D. I., & Goodacre, R. (2019). Rapid quantification of the adulteration of fresh coconut water by dilution and sugars using Raman spectroscopy and chemometrics. FOOD CHEMISTRY, 272, 157-164. doi:10.1016/j.foodchem.2018.08.038

DOI: 10.1016/j.foodchem.2018.08.038

Application of HPLC-PDA-MS metabolite profiling to investigate the effect of growth temperature and day length on blackcurrant fruit (Journal article)

Allwood, J. W., Woznicki, T. L., Xu, Y., Foito, A., Aaby, K., Sungurtas, J., . . . Sonsteby, A. (2019). Application of HPLC-PDA-MS metabolite profiling to investigate the effect of growth temperature and day length on blackcurrant fruit. METABOLOMICS, 15(1). doi:10.1007/s11306-018-1462-5

DOI: 10.1007/s11306-018-1462-5

Biochemical signatures of acclimation by Chlamydomonas reinhardtii to different ionic stresses (Journal article)

Charles, E. D., Muhamadali, H., Goodacre, R., & Pittman, J. K. (2019). Biochemical signatures of acclimation by Chlamydomonas reinhardtii to different ionic stresses. ALGAL RESEARCH-BIOMASS BIOFUELS AND BIOPRODUCTS, 37, 83-91. doi:10.1016/j.algal.2018.11.006

DOI: 10.1016/j.algal.2018.11.006

Methodological considerations for large-scale breath analysis studies: lessons from the U-BIOPRED severe asthma project (Journal article)

Ahmed, W. M., Brinkman, P., Weda, H., Knobel, H. H., Xu, Y., Nijsen, T. M., . . . Grp, U. -B. I. O. P. R. E. D. S. (2019). Methodological considerations for large-scale breath analysis studies: lessons from the U-BIOPRED severe asthma project. JOURNAL OF BREATH RESEARCH, 13(1). doi:10.1088/1752-7163/aae557

DOI: 10.1088/1752-7163/aae557

2018

Metabolomics would like to thank all our referees for their support in 2018 (Journal article)

Goodacre, R. (2018). Metabolomics would like to thank all our referees for their support in 2018. METABOLOMICS, 14(12). doi:10.1007/s11306-018-1455-4

DOI: 10.1007/s11306-018-1455-4

An automated Design-Build-Test-Learn pipeline for enhanced microbial production of fine chemicals (Journal article)

Carbonell, P., Jervis, A. J., Robinson, C. J., Yan, C., Dunstan, M., Swainston, N., . . . Scrutton, N. S. (2018). An automated Design-Build-Test-Learn pipeline for enhanced microbial production of fine chemicals. COMMUNICATIONS BIOLOGY, 1. doi:10.1038/s42003-018-0076-9

DOI: 10.1038/s42003-018-0076-9

Rapid through-container detection of fake spirits and methanol quantification with handheld Raman spectroscopy (Journal article)

Ellis, D. I., Muhamadali, H., Xu, Y., Eccles, R., Goodall, I., & Goodacre, R. (2018). Rapid through-container detection of fake spirits and methanol quantification with handheld Raman spectroscopy. ANALYST, 144(1), 324-330. doi:10.1039/c8an01702f

DOI: 10.1039/c8an01702f

Mitochondrial aconitase is a key regulator of energy production for growth and protein expression in Chinese hamster ovary cells. (Journal article)

Dhami, N., Trivedi, D. K., Goodacre, R., Mainwaring, D., & Humphreys, D. P. (2018). Mitochondrial aconitase is a key regulator of energy production for growth and protein expression in Chinese hamster ovary cells.. Metabolomics : Official journal of the Metabolomic Society, 14(10), 136. doi:10.1007/s11306-018-1430-0

DOI: 10.1007/s11306-018-1430-0

Development of an adaptable headspace sampling method for metabolic profiling of the fungal volatome (Journal article)

Ahmed, W. M., Geranios, P., White, I. R., Lawal, O., Nijsen, T. M., Bromley, M. J., . . . Fowler, S. J. (2018). Development of an adaptable headspace sampling method for metabolic profiling of the fungal volatome. ANALYST, 143(17), 4155-4162. doi:10.1039/c8an00841h

DOI: 10.1039/c8an00841h

pH plays a role in the mode of action of trimethoprim on Escherichia coli (Journal article)

AlRabiah, H., Allwood, J. W., Correa, E., Xu, Y., & Goodacre, R. (2018). pH plays a role in the mode of action of trimethoprim on Escherichia coli. PLOS ONE, 13(7). doi:10.1371/journal.pone.0200272

DOI: 10.1371/journal.pone.0200272

Volatile organic compound signature from co-culture of lung epithelial cell line with Pseudomonas aeruginosa (Journal article)

Lawal, O., Knobel, H., Weda, H., Bos, L. D., Nijsen, T. M. E., Goodacre, R., & Fowler, S. J. (2018). Volatile organic compound signature from co-culture of lung epithelial cell line with Pseudomonas aeruginosa. ANALYST, 143(13), 3148-3155. doi:10.1039/c8an00759d

DOI: 10.1039/c8an00759d

On Splitting Training and Validation Set: A Comparative Study of Cross-Validation, Bootstrap and Systematic Sampling for Estimating the Generalization Performance of Supervised Learning. (Journal article)

Xu, Y., & Goodacre, R. (2018). On Splitting Training and Validation Set: A Comparative Study of Cross-Validation, Bootstrap and Systematic Sampling for Estimating the Generalization Performance of Supervised Learning.. Journal of analysis and testing, 2(3), 249-262. doi:10.1007/s41664-018-0068-2

DOI: 10.1007/s41664-018-0068-2

Surface-Enhanced Raman Scattering (SERS) in Microbiology: Illumination and Enhancement of the Microbial World (Journal article)

Chisanga, M., Muhamadali, H., Ellis, D. I., & Goodacre, R. (2018). Surface-Enhanced Raman Scattering (SERS) in Microbiology: Illumination and Enhancement of the Microbial World. APPLIED SPECTROSCOPY, 72(7), 987-1000. doi:10.1177/0003702818764672

DOI: 10.1177/0003702818764672

A Novel Adaptation Mechanism Underpinning Algal Colonization of a Nuclear Fuel Storage Pond. (Journal article)

MeGraw, V. E., Brown, A. R., Boothman, C., Goodacre, R., Morris, K., Sigee, D., . . . Lloyd, J. R. (2018). A Novel Adaptation Mechanism Underpinning Algal Colonization of a Nuclear Fuel Storage Pond.. mBio, 9(3). doi:10.1128/mbio.02395-17

DOI: 10.1128/mbio.02395-17

Guidelines and considerations for the use of system suitability and quality control samples in mass spectrometry assays applied in untargeted clinical metabolomic studies. (Journal article)

Broadhurst, D., Goodacre, R., Reinke, S. N., Kuligowski, J., Wilson, I. D., Lewis, M. R., & Dunn, W. B. (2018). Guidelines and considerations for the use of system suitability and quality control samples in mass spectrometry assays applied in untargeted clinical metabolomic studies.. Metabolomics : Official journal of the Metabolomic Society, 14(6), 72. doi:10.1007/s11306-018-1367-3

DOI: 10.1007/s11306-018-1367-3

Recent developments in quantitative SERS: Moving towards absolute quantification (Journal article)

Goodacre, R., Graham, D., & Faulds, K. (2018). Recent developments in quantitative SERS: Moving towards absolute quantification. TrAC Trends in Analytical Chemistry, 102, 359-368. doi:10.1016/j.trac.2018.03.005

DOI: 10.1016/j.trac.2018.03.005

TD/GC-MS analysis of volatile markers emitted from mono- and co-cultures of Enterobacter cloacae and Pseudomonas aeruginosa in artificial sputum (Journal article)

Lawal, O., Knobel, H., Weda, H., Nijsen, T. M. E., Goodacre, R., Fowler, S. J., & Consortium, B. (2018). TD/GC-MS analysis of volatile markers emitted from mono- and co-cultures of Enterobacter cloacae and Pseudomonas aeruginosa in artificial sputum. METABOLOMICS, 14(5). doi:10.1007/s11306-018-1357-5

DOI: 10.1007/s11306-018-1357-5

Clinical applications of infrared and Raman spectroscopy: state of play and future challenges (Journal article)

Baker, M. J., Byrne, H. J., Chalmers, J., Gardner, P., Goodacre, R., Henderson, A., . . . Sule-Suso, J. (2018). Clinical applications of infrared and Raman spectroscopy: state of play and future challenges. ANALYST, 143(8), 1735-1757. doi:10.1039/c7an01871a

DOI: 10.1039/c7an01871a

NEWS: the 2018 Metabolomics publication awards. (Journal article)

Goodacre, R. (2018). NEWS: the 2018 Metabolomics publication awards.. Metabolomics : Official journal of the Metabolomic Society, 14(5), 58. doi:10.1007/s11306-018-1353-9

DOI: 10.1007/s11306-018-1353-9

Elevated luteinizing hormone despite normal testosterone levels in older men-natural history, risk factors and clinical features. (Journal article)

Eendebak, R. J. A. H., Ahern, T., Swiecicka, A., Pye, S. R., O'Neill, T. W., Bartfai, G., . . . EMAS Group. (2018). Elevated luteinizing hormone despite normal testosterone levels in older men-natural history, risk factors and clinical features.. Clinical endocrinology, 88(3), 479-490. doi:10.1111/cen.13524

DOI: 10.1111/cen.13524

Improved Descriptors for the Quantitative Structure-Activity Relationship Modeling of Peptides and Proteins (Journal article)

Barley, M. H., Turner, N. J., & Goodacre, R. (2018). Improved Descriptors for the Quantitative Structure-Activity Relationship Modeling of Peptides and Proteins. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58(2), 234-243. doi:10.1021/acs.jcim.7b00488

DOI: 10.1021/acs.jcim.7b00488

Translation Stress Positively Regulates MscL-Dependent Excretion of Cytoplasmic Proteins (Journal article)

Morra, R., Del Carratore, F., Muhamadali, H., Horga, L. G., Halliwell, S., Goodacre, R., . . . Dixon, N. (2018). Translation Stress Positively Regulates MscL-Dependent Excretion of Cytoplasmic Proteins. MBIO, 9(1). doi:10.1128/mBio.02118-17

DOI: 10.1128/mBio.02118-17

Headspace volatile organic compounds from bacteria implicated in ventilator-associated pneumonia analysed by TD-GC/MS (Journal article)

Lawal, O., Muhamadali, H., Ahmed, W. M., White, I. R., Nijsen, T. M. E., Goodacre, R., . . . Consortium, B. (2018). Headspace volatile organic compounds from bacteria implicated in ventilator-associated pneumonia analysed by TD-GC/MS. JOURNAL OF BREATH RESEARCH, 12(2). doi:10.1088/1752-7163/aa8efc

DOI: 10.1088/1752-7163/aa8efc

Omics Methods For the Detection of Foodborne Pathogens (Chapter)

Ellis, D. I., Muhamadali, H., Chisanga, M., & Goodacre, R. (2019). Omics Methods For the Detection of Foodborne Pathogens. In Encyclopedia of Food Chemistry (pp. 364-370). Elsevier. doi:10.1016/b978-0-08-100596-5.21793-9

DOI: 10.1016/b978-0-08-100596-5.21793-9

2017

Towards improved quantitative analysis using surface-enhanced Raman scattering incorporating internal isotope labelling (Journal article)

Subaihi, A., Xu, Y., Muhamadali, H., Mutter, S. T., Blanch, E. W., Ellis, D. I., & Goodacre, R. (2017). Towards improved quantitative analysis using surface-enhanced Raman scattering incorporating internal isotope labelling. ANALYTICAL METHODS, 9(47), 6636-6644. doi:10.1039/c7ay02527k

DOI: 10.1039/c7ay02527k

SERS Detection of Multiple Antimicrobial-Resistant Pathogens Using Nanosensors (Journal article)

Kearns, H., Goodacre, R., Jamieson, L. E., Graham, D., & Faulds, K. (2017). SERS Detection of Multiple Antimicrobial-Resistant Pathogens Using Nanosensors. ANALYTICAL CHEMISTRY, 89(23), 12666-12673. doi:10.1021/acs.analchem.7b02653

DOI: 10.1021/acs.analchem.7b02653

SERS Detection of Multiple Antimicrobial-Resistant Pathogens Using Nanosensors. (Journal article)

Kearns, H., Goodacre, R., Jamieson, L. E., Graham, D., & Faulds, K. (2017). SERS Detection of Multiple Antimicrobial-Resistant Pathogens Using Nanosensors.. Analytical chemistry, 89(23), 12666-12673. doi:10.1021/acs.analchem.7b02653

DOI: 10.1021/acs.analchem.7b02653

Analytical SERS: general discussion (Journal article)

Aitchison, H., Aizpurua, J., Arnolds, H., Baumberg, J., Bell, S., Bonifacio, A., . . . Vikesland, P. (2017). Analytical SERS: general discussion. FARADAY DISCUSSIONS, 205, 561-600. doi:10.1039/C7FD90096A

DOI: 10.1039/C7FD90096A

Quantitative detection of isotopically enriched E. coli cells by SERS (Journal article)

Chisanga, M., Muhamadali, H., Kimber, R., & Goodacre, R. (2017). Quantitative detection of isotopically enriched E. coli cells by SERS. FARADAY DISCUSSIONS, 205, 331-343. doi:10.1039/c7fd00150a

DOI: 10.1039/c7fd00150a

SERS in biology/biomedical SERS: general discussion (Journal article)

Baumberg, J., Bell, S., Bonifacio, A., Chikkaraddy, R., Chisanga, M., Corsetti, S., . . . Wuytens, P. (2017). SERS in biology/biomedical SERS: general discussion. FARADAY DISCUSSIONS, 205, 429-456. doi:10.1039/c7fd90089a

DOI: 10.1039/c7fd90089a

Theory of SERS enhancement: general discussion (Journal article)

Graham, D., Goodacre, R., Arnolds, H., Masson, J. -F., Schatz, G., Baumberg, J., . . . Velleman, L. (2017). Theory of SERS enhancement: general discussion. FARADAY DISCUSSIONS, 205, 173-211. doi:10.1039/c7fd90095c

DOI: 10.1039/c7fd90095c

Ultrasensitive and towards single molecule SERS: general discussion (Journal article)

Aizpurua, J., Arnolds, H., Baumberg, J., Bruzas, I., Chikkaraddy, R., Chisanga, M., . . . Willner, M. (2017). Ultrasensitive and towards single molecule SERS: general discussion. FARADAY DISCUSSIONS, 205, 291-330. doi:10.1039/C7FD90088K

DOI: 10.1039/C7FD90088K

From Multistep Enzyme Monitoring to Whole-Cell Biotransformations: Development of Real-Time Ultraviolet Resonance Raman Spectroscopy (Journal article)

Fisk, H., Xu, Y., Westley, C., Turner, N. J., Micklefield, J., & Goodacre, R. (2017). From Multistep Enzyme Monitoring to Whole-Cell Biotransformations: Development of Real-Time Ultraviolet Resonance Raman Spectroscopy. ANALYTICAL CHEMISTRY, 89(22), 12527-12532. doi:10.1021/acs.analchem.7b03742

DOI: 10.1021/acs.analchem.7b03742

Exhaled Volatile Organic Compounds of Infection: A Systematic Review (Journal article)

Ahmed, W. M., Lawal, O., Nilsen, T. M., Goodacre, R., & Fowler, S. J. (2017). Exhaled Volatile Organic Compounds of Infection: A Systematic Review. ACS INFECTIOUS DISEASES, 3(10), 695-710. doi:10.1021/acsinfecdis.7b00088

DOI: 10.1021/acsinfecdis.7b00088

Increased intracellular proteolysis reduces disease severity in an ER stress-associated dwarfism (Journal article)

Mullan, L. A., Mularczyk, E. J., Kung, L. H., Forouhan, M., Wragg, J. M. A., Goodacre, R., . . . Boot-Handford, R. P. (2017). Increased intracellular proteolysis reduces disease severity in an ER stress-associated dwarfism. JOURNAL OF CLINICAL INVESTIGATION, 127(10), 3861-3865. doi:10.1172/JCI93094

DOI: 10.1172/JCI93094

Exhaled breath analysis: a review of 'breath-taking' methods for off-line analysis (Journal article)

Lawal, O., Ahmed, W. M., Nijsen, T. M. E., Goodacre, R., & Fowler, S. J. (2017). Exhaled breath analysis: a review of 'breath-taking' methods for off-line analysis. METABOLOMICS, 13(10). doi:10.1007/s11306-017-1241-8

DOI: 10.1007/s11306-017-1241-8

Through-container, extremely low concentration detection of multiple chemical markers of counterfeit alcohol using a handheld SORS device (Journal article)

Ellis, D. I., Eccles, R., Xu, Y., Griffen, J., Muhamadali, H., Matousek, P., . . . Goodacre, R. (2017). Through-container, extremely low concentration detection of multiple chemical markers of counterfeit alcohol using a handheld SORS device. SCIENTIFIC REPORTS, 7. doi:10.1038/s41598-017-12263-0

DOI: 10.1038/s41598-017-12263-0

Objective assessment of SERS thin films: comparison of silver on copper via galvanic displacement with commercially available fabricated substrates (Journal article)

Mabbott, S., Xu, Y., & Goodacre, R. (2017). Objective assessment of SERS thin films: comparison of silver on copper via galvanic displacement with commercially available fabricated substrates. ANALYTICAL METHODS, 9(33), 4783-4789. doi:10.1039/c7ay01584d

DOI: 10.1039/c7ay01584d

Two Glycerol-3-Phosphate Dehydrogenases from Chlamydomonas Have Distinct Roles in Lipid Metabolism (Journal article)

Driver, T., Trivedi, D. K., McIntosh, O. A., Dean, A. P., Goodacre, R., & Pittman, J. K. (2017). Two Glycerol-3-Phosphate Dehydrogenases from Chlamydomonas Have Distinct Roles in Lipid Metabolism. PLANT PHYSIOLOGY, 174(4), 2083-2097. doi:10.1104/pp.17.00491

DOI: 10.1104/pp.17.00491

Quantitative Online Liquid Chromatography Surface-Enhanced Raman Scattering (LC-SERS) of Methotrexate and its Major Metabolites (Journal article)

Subaihi, A., Trivedi, D. K., Hollywood, K. A., Bluett, J., Xu, Y., Muhamadali, H., . . . Goodacre, R. (2017). Quantitative Online Liquid Chromatography Surface-Enhanced Raman Scattering (LC-SERS) of Methotrexate and its Major Metabolites. ANALYTICAL CHEMISTRY, 89(12), 6702-6709. doi:10.1021/acs.analchem.7b00916

DOI: 10.1021/acs.analchem.7b00916

Recommendations on the Implementation of Genetic Algorithms for the Directed Evolution of Enzymes for Industrial Purposes (Journal article)

Barley, M. H., Turner, N. J., & Goodacre, R. (2017). Recommendations on the Implementation of Genetic Algorithms for the Directed Evolution of Enzymes for Industrial Purposes. CHEMBIOCHEM, 18(12), 1087-1097. doi:10.1002/cbic.201700013

DOI: 10.1002/cbic.201700013

Probing the action of a novel anti-leukaemic drug therapy at the single cell level using modern vibrational spectroscopy techniques (Journal article)

Denbigh, J. L., Perez-Guaita, D., Vernooij, R. R., Tobin, M. J., Bambery, K. R., Xu, Y., . . . Wood, B. R. (2017). Probing the action of a novel anti-leukaemic drug therapy at the single cell level using modern vibrational spectroscopy techniques. SCIENTIFIC REPORTS, 7. doi:10.1038/s41598-017-02069-5

DOI: 10.1038/s41598-017-02069-5

Real-Time Monitoring of Enzyme-Catalysed Reactions using Deep UV Resonance Raman Spectroscopy (Journal article)

Westley, C., Fisk, H., Xu, Y., Hollywood, K. A., Carnell, A. J., Micklefield, J., . . . Goodacre, R. (2017). Real-Time Monitoring of Enzyme-Catalysed Reactions using Deep UV Resonance Raman Spectroscopy. Chemistry: A European Journal, 23(29), 6983-6987. doi:10.1002/chem.201701388

DOI: 10.1002/chem.201701388

Commentary on "Rapid identification of Streptococcus and Enterococcus species using diffuse reflectance-absorbance Fourier transform infrared spectroscopy and artificial neural networks" (Journal article)

Goodacre, R., & Kell, D. B. (2017). Commentary on "Rapid identification of Streptococcus and Enterococcus species using diffuse reflectance-absorbance Fourier transform infrared spectroscopy and artificial neural networks". FEMS MICROBIOLOGY LETTERS, 364(10). doi:10.1093/femsle/fnx018

DOI: 10.1093/femsle/fnx018

Ethnic differences in male reproductive hormones and relationships with adiposity and insulin resistance in older men (Journal article)

Eendebak, R. J. A. H., Swiecicka, A., Gromski, P. S., Pye, S. R., O'Neill, T. W., Marshall, A., . . . Rutter, M. K. (2017). Ethnic differences in male reproductive hormones and relationships with adiposity and insulin resistance in older men. CLINICAL ENDOCRINOLOGY, 86(5), 660-668. doi:10.1111/cen.13305

DOI: 10.1111/cen.13305

Systems biology guided by XCMS Online metabolomics (Journal article)

Huan, T., Forsberg, E. M., Rinehart, D., Johnson, C. H., Ivanisevic, J., Benton, H. P., . . . Siuzdak, G. (2017). Systems biology guided by XCMS Online metabolomics. NATURE METHODS, 14(5), 461-462. doi:10.1038/nmeth.4260

DOI: 10.1038/nmeth.4260

Quantitative detection of codeine in human plasma using surface-enhanced Raman scattering via adaptation of the isotopic labelling principle (Journal article)

Subaihi, A., Muhamadali, H., Mutter, S. T., Blanch, E., Ellis, D. I., & Goodacre, R. (2017). Quantitative detection of codeine in human plasma using surface-enhanced Raman scattering via adaptation of the isotopic labelling principle. ANALYST, 142(7), 1099-1105. doi:10.1039/c7an00193b

DOI: 10.1039/c7an00193b

Detection of glycosylation and iron-binding protein modifications using Raman spectroscopy (Journal article)

Ashton, L., Brewster, V. L., Correa, E., & Goodacre, R. (2017). Detection of glycosylation and iron-binding protein modifications using Raman spectroscopy. ANALYST, 142(5), 808-814. doi:10.1039/c6an02516a

DOI: 10.1039/c6an02516a

Metabolomics for the masses: The future of metabolomics in a personalized world. (Journal article)

Trivedi, D. K., Hollywood, K. A., & Goodacre, R. (2017). Metabolomics for the masses: The future of metabolomics in a personalized world.. New horizons in translational medicine, 3(6), 294-305. doi:10.1016/j.nhtm.2017.06.001

DOI: 10.1016/j.nhtm.2017.06.001

Absolute Quantification of Uric Acid in Human Urine Using Surface Enhanced Raman Scattering with the Standard Addition Method (Journal article)

Westley, C., Xu, Y., Thilaganathan, B., Carnell, A. J., Turner, N. J., & Goodacre, R. (2017). Absolute Quantification of Uric Acid in Human Urine Using Surface Enhanced Raman Scattering with the Standard Addition Method. Analytical Chemistry, 89(4), 2472-2477. doi:10.1021/acs.analchem.6b04588

DOI: 10.1021/acs.analchem.6b04588

Computational tools and workflows in metabolomics: An international survey highlights the opportunity for harmonisation through Galaxy (Journal article)

Weber, R. J. M., Lawson, T. N., Salek, R. M., Ebbels, T. M. D., Glen, R. C., Goodacre, R., . . . Viant, M. R. (2017). Computational tools and workflows in metabolomics: An international survey highlights the opportunity for harmonisation through Galaxy. METABOLOMICS, 13(2). doi:10.1007/s11306-016-1147-x

DOI: 10.1007/s11306-016-1147-x

2016

SYNBIOCHEM Synthetic Biology Research Centre, Manchester - A UK foundry for fine and speciality chemicals production (Journal article)

Le Feuvre, R. A., Carbonell, P., Currin, A., Dunstan, M., Fellows, D., Jervis, A. J., . . . Turner, N. J. (2016). SYNBIOCHEM Synthetic Biology Research Centre, Manchester - A UK foundry for fine and speciality chemicals production. SYNTHETIC AND SYSTEMS BIOTECHNOLOGY, 1(4), 271-275. doi:10.1016/j.synbio.2016.07.001

DOI: 10.1016/j.synbio.2016.07.001

The androgen receptor gene CAG repeat in relation to 4-year changes in androgen-sensitive endpoints in community-dwelling older European men (Journal article)

Eendebak, R. J. A. H., Huhtaniemi, I. T., Pye, S. R., Ahern, T., O'Neill, T. W., Bartfai, G., . . . Grp, E. M. A. S. (2016). The androgen receptor gene CAG repeat in relation to 4-year changes in androgen-sensitive endpoints in community-dwelling older European men. EUROPEAN JOURNAL OF ENDOCRINOLOGY, 175(6), 583-593. doi:10.1530/EJE-16-0447

DOI: 10.1530/EJE-16-0447

Rapid, Accurate, and Quantitative Detection of Propranolol in Multiple Human Biofluids via Surface-Enhanced Raman Scattering (Journal article)

Subaihi, A., Almanqur, L., Muhamadali, H., AlMasoud, N., Ellis, D. I., Trivedi, D. K., . . . Goodacre, R. (2016). Rapid, Accurate, and Quantitative Detection of Propranolol in Multiple Human Biofluids via Surface-Enhanced Raman Scattering. ANALYTICAL CHEMISTRY, 88(22), 10884-10892. doi:10.1021/acs.analchem.6b02041

DOI: 10.1021/acs.analchem.6b02041

Rapid discrimination of Enterococcus faecium strains using phenotypic analytical techniques (Journal article)

AlMasoud, N., Xu, Y., Ellis, D. I., Rooney, P., Turton, J. F., & Goodacre, R. (2016). Rapid discrimination of Enterococcus faecium strains using phenotypic analytical techniques. ANALYTICAL METHODS, 8(42), 7603-7613. doi:10.1039/c6ay02326f

DOI: 10.1039/c6ay02326f

Classification of Bacillus and Brevibacillus species using rapid analysis of lipids by mass spectrometry (Journal article)

AlMasoud, N., Xu, Y., Trivedi, D. K., Salivo, S., Abban, T., Rattray, N. J. W., . . . Goodacre, R. (2016). Classification of Bacillus and Brevibacillus species using rapid analysis of lipids by mass spectrometry. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 408(27), 7865-7878. doi:10.1007/s00216-016-9890-4

DOI: 10.1007/s00216-016-9890-4

Partial Least Squares with Structured Output for Modelling the Metabolomics Data Obtained from Complex Experimental Designs: A Study into the Y-Block Coding (Journal article)

Xu, Y., Muhamadali, H., Sayqal, A., Dixon, N., & Goodacre, R. (2016). Partial Least Squares with Structured Output for Modelling the Metabolomics Data Obtained from Complex Experimental Designs: A Study into the Y-Block Coding. METABOLITES, 6(4). doi:10.3390/metabo6040038

DOI: 10.3390/metabo6040038

Reverse and Multiple Stable Isotope Probing to Study Bacterial Metabolism and Interactions at the Single Cell Level (Journal article)

Wang, Y., Song, Y., Tao, Y., Muhamadali, H., Goodacre, R., Zhou, N. -Y., . . . Huang, W. E. (2016). Reverse and Multiple Stable Isotope Probing to Study Bacterial Metabolism and Interactions at the Single Cell Level. ANALYTICAL CHEMISTRY, 88(19), 9443-9450. doi:10.1021/acs.analchem.6b01602

DOI: 10.1021/acs.analchem.6b01602

FUM2, a Cytosolic Fumarase, Is Essential for Acclimation to Low Temperature in Arabidopsis thaliana(1[OPEN]) (Journal article)

Dyson, B. C., Miller, M. A. E., Feil, R., Rattray, N., Bowsher, C. G., Goodacre, R., . . . Johnson, G. N. (2016). FUM2, a Cytosolic Fumarase, Is Essential for Acclimation to Low Temperature in Arabidopsis thaliana(1[OPEN]). PLANT PHYSIOLOGY, 172(1), 118-127. doi:10.1104/pp.16.00852

DOI: 10.1104/pp.16.00852

SERS of meso-droplets supported on superhydrophobic wires allows exquisitely sensitive detection of dipicolinic acid, an anthrax biomarker, considerably below the infective close (Journal article)

Cheung, M., Lee, W. W. Y., Cowcher, D. P., Goodacre, R., & Bell, S. E. J. (2016). SERS of meso-droplets supported on superhydrophobic wires allows exquisitely sensitive detection of dipicolinic acid, an anthrax biomarker, considerably below the infective close. CHEMICAL COMMUNICATIONS, 52(64), 9925-9928. doi:10.1039/c6cc03521c

DOI: 10.1039/c6cc03521c

Rapid, accurate, and comparative differentiation of clinically and industrially relevant microorganisms via multiple vibrational spectroscopic fingerprinting (Journal article)

Muhamadali, H., Subaihi, A., Mohammadtaheri, M., Xu, Y., Ellis, D. I., Ramanathan, R., . . . Goodacre, R. (2016). Rapid, accurate, and comparative differentiation of clinically and industrially relevant microorganisms via multiple vibrational spectroscopic fingerprinting. ANALYST, 141(17), 5127-5136. doi:10.1039/c6an00883f

DOI: 10.1039/c6an00883f

A flavour of omics approaches for the detection of food fraud (Journal article)

Ellis, D. I., Muhamadali, H., Allen, D. P., Elliott, C. T., & Goodacre, R. (2016). A flavour of omics approaches for the detection of food fraud. CURRENT OPINION IN FOOD SCIENCE, 10, 7-15. doi:10.1016/j.cofs.2016.07.002

DOI: 10.1016/j.cofs.2016.07.002

Rapid, high-throughput, and quantitative determination of orange juice adulteration by Fourier-transform infrared spectroscopy (Journal article)

Ellis, D. I., Ellis, J., Muhamadali, H., Xu, Y., Horn, A. B., & Goodacre, R. (2016). Rapid, high-throughput, and quantitative determination of orange juice adulteration by Fourier-transform infrared spectroscopy. ANALYTICAL METHODS, 8(28), 5581-5586. doi:10.1039/c6ay01480a

DOI: 10.1039/c6ay01480a

Metabolic analysis of the response of Pseudomonas putida DOT-T1E strains to toluene using Fourier transform infrared spectroscopy and gas chromatography mass spectrometry (Journal article)

Sayqal, A., Xu, Y., Trivedi, D. K., AlMasoud, N., Ellis, D. I., Muhamadali, H., . . . Goodacre, R. (2016). Metabolic analysis of the response of Pseudomonas putida DOT-T1E strains to toluene using Fourier transform infrared spectroscopy and gas chromatography mass spectrometry. METABOLOMICS, 12(7). doi:10.1007/s11306-016-1054-1

DOI: 10.1007/s11306-016-1054-1

Biofluids and other techniques: general discussion (Journal article)

Goodacre, R., Baker, M. J., Graham, D., Schultz, Z. D., Diem, M., Marques, M. P., . . . Campbell, C. J. (2016). Biofluids and other techniques: general discussion. FARADAY DISCUSSIONS, 187, 575-601. doi:10.1039/C6FD90014C

DOI: 10.1039/C6FD90014C

Clinical Spectroscopy: general discussion (Journal article)

Goodacre, R., Sergo, V., Barr, H., Sammon, C., Schultz, Z. D., Baker, M. J., . . . Paterson, C. (2016). Clinical Spectroscopy: general discussion. FARADAY DISCUSSIONS, 187, 429-460. doi:10.1039/C6FD90013E

DOI: 10.1039/C6FD90013E

Single cell analysis/data handling: general discussion (Journal article)

Baker, M. J., Goodacre, R., Sammon, C., Marques, M. P., Gardner, P., Tipping, W., . . . Lyng, F. (2016). Single cell analysis/data handling: general discussion. FARADAY DISCUSSIONS, 187, 299-327. doi:10.1039/C6FD90012G

DOI: 10.1039/C6FD90012G

Spectral Pathology: general discussion (Journal article)

Sammon, C., Schultz, Z. D., Kazarian, S., Barr, H., Goodacre, R., Graham, D., . . . Pilling, M. (2016). Spectral Pathology: general discussion. FARADAY DISCUSSIONS, 187, 155-186. doi:10.1039/C6FD90011A

DOI: 10.1039/C6FD90011A

Metabolomics Analysis Reveals the Participation of Efflux Pumps and Ornithine in the Response of Pseudomonas putida DOT-T1E Cells to Challenge with Propranolol (Journal article)

Sayqal, A., Xu, Y., Trivedi, D. K., AlMasoud, N., Ellis, D. I., Rattray, N. J. W., & Goodacre, R. (2016). Metabolomics Analysis Reveals the Participation of Efflux Pumps and Ornithine in the Response of Pseudomonas putida DOT-T1E Cells to Challenge with Propranolol. PLOS ONE, 11(6). doi:10.1371/journal.pone.0156509

DOI: 10.1371/journal.pone.0156509

Fractional Factorial Design of MALDI-TOF-MS Sample Preparations for the Optimized Detection of Phospholipids and Acylglycerols (Journal article)

AlMasoud, N., Correa, E., Trivedi, D. K., & Goodacre, R. (2016). Fractional Factorial Design of MALDI-TOF-MS Sample Preparations for the Optimized Detection of Phospholipids and Acylglycerols. ANALYTICAL CHEMISTRY, 88(12), 6301-6308. doi:10.1021/acs.analchem.6b00512

DOI: 10.1021/acs.analchem.6b00512

SYNBIOCHEM - a SynBio foundry for the biosynthesis and sustainable production of fine and speciality chemicals (Journal article)

Carbonell, P., Currin, A., Dunstan, M., Fellows, D., Jervis, A., Rattray, N. J. W., . . . Turner, N. J. (2016). SYNBIOCHEM - a SynBio foundry for the biosynthesis and sustainable production of fine and speciality chemicals. BIOCHEMICAL SOCIETY TRANSACTIONS, 44, 675-677. doi:10.1042/BST20160009

DOI: 10.1042/BST20160009

Label-Free Surface Enhanced Raman Scattering Approach for High-Throughput Screening of Biocatalysts (Journal article)

Westley, C., Xu, Y., Carnell, A. J., Turner, N. J., & Goodacre, R. (2016). Label-Free Surface Enhanced Raman Scattering Approach for High-Throughput Screening of Biocatalysts. Analytical Chemistry, 88(11), 5898-5903. doi:10.1021/acs.analchem.6b00813

DOI: 10.1021/acs.analchem.6b00813

Intermittent energy restriction induces changes in breast gene expression and systemic metabolism (Journal article)

Harvie, M. N., Sims, A. H., Pegington, M., Spence, K., Mitchell, A., Vaughan, A. A., . . . Howell, A. (2016). Intermittent energy restriction induces changes in breast gene expression and systemic metabolism. BREAST CANCER RESEARCH, 18. doi:10.1186/s13058-016-0714-4

DOI: 10.1186/s13058-016-0714-4

Electronic cigarette exposure triggers neutrophil inflammatory responses (Journal article)

Higham, A., Rattray, N. J. W., Dewhurst, J. A., Trivedi, D. K., Fowler, S. J., Goodacre, R., & Singh, D. (2016). Electronic cigarette exposure triggers neutrophil inflammatory responses. RESPIRATORY RESEARCH, 17. doi:10.1186/s12931-016-0368-x

DOI: 10.1186/s12931-016-0368-x

Biochemical Analyses of Sorghum Varieties Reveal Differential Responses to Drought (Journal article)

Ogbaga, C. C., Stepien, P., Dyson, B. C., Rattray, N. J. W., Ellis, D. I., Goodacre, R., & Johnson, G. N. (2016). Biochemical Analyses of Sorghum Varieties Reveal Differential Responses to Drought. PLOS ONE, 11(5). doi:10.1371/journal.pone.0154423

DOI: 10.1371/journal.pone.0154423

Evaluation of metabolomics profiles of grain from maize hybrids derived from near-isogenic GM positive and negative segregant inbreds demonstrates that observed differences cannot be attributed unequivocally to the GM trait (Journal article)

Harrigan, G. G., Venkatesh, T. V., Leibman, M., Blankenship, J., Perez, T., Halls, S., . . . Goodacre, R. (2016). Evaluation of metabolomics profiles of grain from maize hybrids derived from near-isogenic GM positive and negative segregant inbreds demonstrates that observed differences cannot be attributed unequivocally to the GM trait. METABOLOMICS, 12(5). doi:10.1007/s11306-016-1017-6

DOI: 10.1007/s11306-016-1017-6

Detecting food authenticity and integrity (Journal article)

Ellis, D. I., & Goodacre, R. (2016). Detecting food authenticity and integrity. ANALYTICAL METHODS, 8(16), 3281-3283. doi:10.1039/c6ay90015a

DOI: 10.1039/c6ay90015a

Metabolic Fingerprinting of Pseudomonas putida DOT-T1E Strains: Understanding the Influence of Divalent Cations in Adaptation Mechanisms Following Exposure to Toluene (Journal article)

Sayqal, A., Xu, Y., Trivedi, D. K., AlMasoud, N., Ellis, D. I., & Goodacre, R. (2016). Metabolic Fingerprinting of Pseudomonas putida DOT-T1E Strains: Understanding the Influence of Divalent Cations in Adaptation Mechanisms Following Exposure to Toluene. METABOLITES, 6(2). doi:10.3390/metabo6020014

DOI: 10.3390/metabo6020014

Meat, the metabolites: an integrated metabolite profiling and lipidomics approach for the detection of the adulteration of beef with pork (Journal article)

Trivedi, D. K., Hollywood, K. A., Rattray, N. J. W., Ward, H., Trivedi, D. K., Greenwood, J., . . . Goodacre, R. (2016). Meat, the metabolites: an integrated metabolite profiling and lipidomics approach for the detection of the adulteration of beef with pork. ANALYST, 141(7), 2155-2164. doi:10.1039/c6an00108d

DOI: 10.1039/c6an00108d

Towards Improving Point-of-Care Diagnosis of Non-malaria Febrile Illness: A Metabolomics Approach (Journal article)

Decuypere, S., Maltha, J., Deborggraeve, S., Rattray, N. J. W., Issa, G., Berenger, K., . . . Carapetis, J. R. (2016). Towards Improving Point-of-Care Diagnosis of Non-malaria Febrile Illness: A Metabolomics Approach. PLOS NEGLECTED TROPICAL DISEASES, 10(3). doi:10.1371/journal.pntd.0004480

DOI: 10.1371/journal.pntd.0004480

Say hello to Dr Warwick Dunn! Metabolomics' new Reviews Editor (Journal article)

Goodacre, R. (2016). Say hello to Dr Warwick Dunn! Metabolomics' new Reviews Editor. METABOLOMICS, 12(3). doi:10.1007/s11306-016-0978-9

DOI: 10.1007/s11306-016-0978-9

Detection of Protein Glycosylation Using Tip-Enhanced Raman Scattering (Journal article)

Cowcher, D. P., Deckert-Gaudig, T., Brewster, V. L., Ashton, L., Deckert, V., & Goodacre, R. (2016). Detection of Protein Glycosylation Using Tip-Enhanced Raman Scattering. ANALYTICAL CHEMISTRY, 88(4), 2105-2112. doi:10.1021/acs.analchem.5b03535

DOI: 10.1021/acs.analchem.5b03535

Continued growth, continual progress, and continuous publications (Journal article)

Goodacre, R. (2016). Continued growth, continual progress, and continuous publications. METABOLOMICS, 12(1). doi:10.1007/s11306-015-0911-7

DOI: 10.1007/s11306-015-0911-7

Chicken, beams, and Campylobacter: rapid differentiation of foodborne bacteria via vibrational spectroscopy and MALDI-mass spectrometry (Journal article)

Muhamadali, H., Weaver, D., Subaihi, A., AlMasoud, N., Trivedi, D. K., Ellis, D. I., . . . Goodacre, R. (2016). Chicken, beams, and Campylobacter: rapid differentiation of foodborne bacteria via vibrational spectroscopy and MALDI-mass spectrometry. ANALYST, 141(1), 111-122. doi:10.1039/c5an01945a

DOI: 10.1039/c5an01945a

Achieving optimal SERS through enhanced experimental design (Journal article)

Fisk, H., Westley, C., Turner, N. J., & Goodacre, R. (2016). Achieving optimal SERS through enhanced experimental design. JOURNAL OF RAMAN SPECTROSCOPY, 47(1), 59-66. doi:10.1002/jrs.4855

DOI: 10.1002/jrs.4855

Data standards can boost metabolomics research, and if there is a will, there is a way (Journal article)

Rocca-Serra, P., Salek, R. M., Arita, M., Correa, E., Dayalan, S., Gonzalez-Beltran, A., . . . Neumann, S. (2016). Data standards can boost metabolomics research, and if there is a will, there is a way. METABOLOMICS, 12(1). doi:10.1007/s11306-015-0879-3

DOI: 10.1007/s11306-015-0879-3

High-throughput metabolic screening of microalgae genetic variation in response to nutrient limitation (Journal article)

Bajhaiya, A. K., Dean, A. P., Driver, T., Trivedi, D. K., Rattray, N. J. W., Allwood, J. W., . . . Pittman, J. K. (2016). High-throughput metabolic screening of microalgae genetic variation in response to nutrient limitation. METABOLOMICS, 12(1). doi:10.1007/s11306-015-0878-4

DOI: 10.1007/s11306-015-0878-4

Metabolomic analysis of riboswitch containing E-coli recombinant expression system (Journal article)

Muhamadali, H., Xu, Y., Morra, R., Trivedi, D. K., Rattray, N. J. W., Dixon, N., & Goodacre, R. (2016). Metabolomic analysis of riboswitch containing E-coli recombinant expression system. MOLECULAR BIOSYSTEMS, 12(2), 350-361. doi:10.1039/c5mb00624d

DOI: 10.1039/c5mb00624d

Metabolomics reveals the physiological response of Pseudomonas putida KT2440 (UWC1) after pharmaceutical exposure (Journal article)

Currie, F., Broadhurst, D. I., Dunn, W. B., Sellick, C. A., & Goodacre, R. (2016). Metabolomics reveals the physiological response of Pseudomonas putida KT2440 (UWC1) after pharmaceutical exposure. MOLECULAR BIOSYSTEMS, 12(4), 1367-1377. doi:10.1039/c5mb00889a

DOI: 10.1039/c5mb00889a

2015

COordination of Standards in MetabOlomicS (COSMOS): facilitating integrated metabolomics data access (Journal article)

Salek, R. M., Neumann, S., Schober, D., Hummel, J., Billiau, K., Kopka, J., . . . Steinbeck, C. (2015). COordination of Standards in MetabOlomicS (COSMOS): facilitating integrated metabolomics data access. METABOLOMICS, 11(6), 1587-1597. doi:10.1007/s11306-015-0810-y

DOI: 10.1007/s11306-015-0810-y

Coordination of Standards in MetabOlomicS (COSMOS): facilitating integrated metabolomics data access (vol 11, pg 1587, 2015) (Journal article)

Salek, R. M., Neumann, S., Schober, D., Hummel, J., Billiau, K., Kopka, J., . . . Steinbeck, C. (2015). Coordination of Standards in MetabOlomicS (COSMOS): facilitating integrated metabolomics data access (vol 11, pg 1587, 2015). METABOLOMICS, 11(6), 1598-1599. doi:10.1007/s11306-015-0822-7

DOI: 10.1007/s11306-015-0822-7

Aseptic Raman spectroscopy can detect changes associated with the culture of human dental pulp stromal cells in osteoinductive culture (Journal article)

Mitchell, A., Ashton, L., Yang, X. B., Goodacre, R., Tomlinson, M. J., Smith, A., & Kirkham, J. (2015). Aseptic Raman spectroscopy can detect changes associated with the culture of human dental pulp stromal cells in osteoinductive culture. ANALYST, 140(21), 7347-7354. doi:10.1039/c5an01595b

DOI: 10.1039/c5an01595b

A systematic analysis of TCA Escherichia coli mutants reveals suitable genetic backgrounds for enhanced hydrogen and ethanol production using glycerol as main carbon source (Journal article)

Valle, A., Cabrera, G., Muhamadali, H., Trivedi, D. K., Ratray, N. J. W., Goodacre, R., . . . Bolivar, J. (2015). A systematic analysis of TCA Escherichia coli mutants reveals suitable genetic backgrounds for enhanced hydrogen and ethanol production using glycerol as main carbon source. BIOTECHNOLOGY JOURNAL, 10(11), 1750-1761. doi:10.1002/biot.201500005

DOI: 10.1002/biot.201500005

Simultaneous multiplexed quantification of caffeine and its major metabolites theobromine and paraxanthine using surface-enhanced Raman scattering (Journal article)

Alharbi, O., Xu, Y., & Goodacre, R. (2015). Simultaneous multiplexed quantification of caffeine and its major metabolites theobromine and paraxanthine using surface-enhanced Raman scattering. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 407(27), 8253-8261. doi:10.1007/s00216-015-9004-8

DOI: 10.1007/s00216-015-9004-8

THE FRAILL PROJECT - INVESTIGATING AGING AND FRAILTY IN LATER LIFE USING UNTARGETED SERUM METABOLOMICS (Conference Paper)

Rattray, N. J., Mekli, K., Pendleton, N., Tampubolon, G., Vanhoutte, B., Nazroo, J., & Goodacre, R. (2015). THE FRAILL PROJECT - INVESTIGATING AGING AND FRAILTY IN LATER LIFE USING UNTARGETED SERUM METABOLOMICS. In GERONTOLOGIST Vol. 55 (pp. 369). Retrieved from http://gateway.webofknowledge.com/

Metabolic profiling reveals potential metabolic markers associated with Hypoxia Inducible Factor-mediated signalling in hypoxic cancer cells (Journal article)

Armitage, E. G., Kotze, H. L., Allwood, J. W., Dunn, W. B., Goodacre, R., & Williams, K. J. (2015). Metabolic profiling reveals potential metabolic markers associated with Hypoxia Inducible Factor-mediated signalling in hypoxic cancer cells. SCIENTIFIC REPORTS, 5. doi:10.1038/srep15649

DOI: 10.1038/srep15649

Metabolomics investigation of recombinant mTNF alpha production in Streptomyces lividans (Journal article)

Muhamadali, H., Xu, Y., Ellis, D. I., Trivedi, D. K., Rattray, N. J. W., Bernaerts, K., & Goodacre, R. (2015). Metabolomics investigation of recombinant mTNF alpha production in Streptomyces lividans. MICROBIAL CELL FACTORIES, 14. doi:10.1186/s12934-015-0350-1

DOI: 10.1186/s12934-015-0350-1

Metabolomics society 2015 Metabolomics publication awards (Journal article)

Goodacre, R. (2015). Metabolomics society 2015 Metabolomics publication awards. METABOLOMICS, 11(5), 1035. doi:10.1007/s11306-015-0845-0

DOI: 10.1007/s11306-015-0845-0

Detection and quantification of the opioid tramadol in urine using surface enhanced Raman scattering (Journal article)

Alharbi, O., Xu, Y., & Goodacre, R. (2015). Detection and quantification of the opioid tramadol in urine using surface enhanced Raman scattering. ANALYST, 140(17), 5965-5970. doi:10.1039/c5an01177a

DOI: 10.1039/c5an01177a

A comprehensive omics assessment of etanercept therapy for psoriasis (Conference Paper)

Foulkes, A., Rattray, N., Pirmohamed, M., Goodacre, R., Reynolds, N. J., Donaldson, M. J., . . . Warren, R. (2015). A comprehensive omics assessment of etanercept therapy for psoriasis. In JOURNAL OF INVESTIGATIVE DERMATOLOGY Vol. 135 (pp. S32). Retrieved from http://gateway.webofknowledge.com/

Metabolite profiling of CHO cells: Molecular reflections of bioprocessing effectiveness (Journal article)

Sellick, C. A., Croxford, A. S., Maqsood, A. R., Stephens, G. M., Westerhoff, H. V., Goodacre, R., & Dickson, A. J. (2015). Metabolite profiling of CHO cells: Molecular reflections of bioprocessing effectiveness. BIOTECHNOLOGY JOURNAL, 10(9), 1434-1445. doi:10.1002/biot.201400664

DOI: 10.1002/biot.201400664

Functional Exchangeability of Oxidase and Dehydrogenase Reactions in the Biosynthesis of Hydroxyphenylglycine, a Nonribosomal Peptide Building Block (Journal article)

Diez, V., Loznik, M., Taylor, S., Winn, M., Rattray, N. J. W., Podmore, H., . . . Takano, E. (2015). Functional Exchangeability of Oxidase and Dehydrogenase Reactions in the Biosynthesis of Hydroxyphenylglycine, a Nonribosomal Peptide Building Block. ACS SYNTHETIC BIOLOGY, 4(7), 796-807. doi:10.1021/sb500368w

DOI: 10.1021/sb500368w

Application of surface enhanced Raman scattering to the solution based detection of a popular legal high, 5,6-methylenedioxy-2-aminoindane (MDAI) (Journal article)

Mabbott, S., Alharbi, O., Groves, K., & Goodacre, R. (2015). Application of surface enhanced Raman scattering to the solution based detection of a popular legal high, 5,6-methylenedioxy-2-aminoindane (MDAI). ANALYST, 140(13), 4399-4406. doi:10.1039/c5an00591d

DOI: 10.1039/c5an00591d

A comprehensive omics assessment of etanercept therapy for psoriasis (Conference Paper)

Foulkes, A., Rattray, N. J. W., Correa, E., Trivedi, D. K., Carr, D. F., Maratou, K., . . . Warren, R. (2015). A comprehensive omics assessment of etanercept therapy for psoriasis. In BRITISH JOURNAL OF DERMATOLOGY Vol. 173 (pp. 12). Retrieved from http://gateway.webofknowledge.com/

Oxidized phosphatidylcholines suggest oxidative stress in patients with medium-chain acyl-CoA dehydrogenase deficiency (Journal article)

Najdekr, L., Gardlo, A., Madrova, L., Friedecky, D., Janeckova, H., Correa, E. S., . . . Adam, T. (2015). Oxidized phosphatidylcholines suggest oxidative stress in patients with medium-chain acyl-CoA dehydrogenase deficiency. TALANTA, 139, 62-66. doi:10.1016/j.talanta.2015.02.041

DOI: 10.1016/j.talanta.2015.02.041

New cofactor supports a,ß-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition (Journal article)

Payne, K. A. P., White, M. D., Fisher, K., Khara, B., Bailey, S. S., Parker, D., . . . Leys, D. (2015). New cofactor supports a,ß-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition. NATURE, 522(7557), 497-501. doi:10.1038/nature14560

DOI: 10.1038/nature14560

UbiX is a flavin prenyltransferase required for bacterial ubiquinone biosynthesis (Journal article)

White, M. D., Payne, K. A. P., Fisher, K., Marshall, S. A., Parker, D., Rattray, N. J. W., . . . Leys, D. (2015). UbiX is a flavin prenyltransferase required for bacterial ubiquinone biosynthesis. NATURE, 522(7557), 502-506. doi:10.1038/nature14559

DOI: 10.1038/nature14559

Phenotypic Characterisation of Shewanella oneidensis MR-1 Exposed to X-Radiation (Journal article)

Brown, A. R., Correa, E., Xu, Y., AlMasoud, N., Pimblott, S. M., Goodacre, R., & Lloyd, J. R. (2015). Phenotypic Characterisation of Shewanella oneidensis MR-1 Exposed to X-Radiation. PLOS ONE, 10(6). doi:10.1371/journal.pone.0131249

DOI: 10.1371/journal.pone.0131249

A tutorial review: Metabolomics and partial least squares-discriminant analysis - a marriage of convenience or a shotgun wedding (Journal article)

Gromski, P. S., Muhamadali, H., Ellis, D. I., Xu, Y., Correa, E., Turner, M. L., & Goodacre, R. (2015). A tutorial review: Metabolomics and partial least squares-discriminant analysis - a marriage of convenience or a shotgun wedding. ANALYTICA CHIMICA ACTA, 879, 10-23. doi:10.1016/j.aca.2015.02.012

DOI: 10.1016/j.aca.2015.02.012

METABOLOMIC PROFILING IN ACUTE PANCREATITIS; IN SEARCH OF NEW BIOMARKERS (Conference Paper)

Ross, N. P., Correa, E. S., Rattray, N. J., Hildebrand, D. R., Trivedi, D. K., Goodacre, R., & Watson, A. J. (2015). METABOLOMIC PROFILING IN ACUTE PANCREATITIS; IN SEARCH OF NEW BIOMARKERS. In GUT Vol. 64 (pp. A299-A300). doi:10.1136/gutjnl-2015-309861.646

DOI: 10.1136/gutjnl-2015-309861.646

METABOLOMIC PROFILING IN INFLAMMATORY BOWEL DISEASE (Conference Paper)

Hildebrand, D. R., Trivedi, D., Xu, Y., Rattray, N., Ross, N. P., Correa, E. S., . . . Watson, A. J. (2015). METABOLOMIC PROFILING IN INFLAMMATORY BOWEL DISEASE. In GUT Vol. 64 (pp. A102). doi:10.1136/gutjnl-2015-309861.208

DOI: 10.1136/gutjnl-2015-309861.208

METABOLOMIC PROFILING IN PANCREATIC CANCER; IN SEARCH OF NEW BIOMARKERS (Conference Paper)

Ross, N. P., Correa, E., Rattray, N., Hildebrand, D., Xu, Y., Trivedi, D., . . . Watson, A. J. M. (2015). METABOLOMIC PROFILING IN PANCREATIC CANCER; IN SEARCH OF NEW BIOMARKERS. In GUT Vol. 64 (pp. A300). doi:10.1136/gutjnl-2015-309861.647

DOI: 10.1136/gutjnl-2015-309861.647

The influence of scaling metabolomics data on model classification accuracy (Journal article)

Gromski, P. S., Xu, Y., Hollywood, K. A., Turner, M. L., & Goodacre, R. (2015). The influence of scaling metabolomics data on model classification accuracy. METABOLOMICS, 11(3), 684-695. doi:10.1007/s11306-014-0738-7

DOI: 10.1007/s11306-014-0738-7

Exploring the mode of action of dithranol therapy for psoriasis: a metabolomic analysis using HaCaT cells (Journal article)

Hollywood, K. A., Winder, C. L., Dunn, W. B., Xu, Y., Broadhurst, D., Griffiths, C. E. M., & Goodacre, R. (2015). Exploring the mode of action of dithranol therapy for psoriasis: a metabolomic analysis using HaCaT cells. MOLECULAR BIOSYSTEMS, 11(8), 2198-2209. doi:10.1039/c4mb00739e

DOI: 10.1039/c4mb00739e

Metabolic Profiling of Geobacter sulfurreducens during Industrial Bioprocess Scale-Up (Journal article)

Muhamadali, H., Xu, Y., Ellis, D. I., Allwood, J. W., Rattray, N. J. W., Correa, E., . . . Goodacre, R. (2015). Metabolic Profiling of Geobacter sulfurreducens during Industrial Bioprocess Scale-Up. APPLIED AND ENVIRONMENTAL MICROBIOLOGY, 81(10), 3288-3298. doi:10.1128/AEM.00294-15

DOI: 10.1128/AEM.00294-15

Combining Raman and FT-IR Spectroscopy with Quantitative Isotopic Labeling for Differentiation of E. coli Cells at Community and Single Cell Levels (Journal article)

Muhamadali, H., Chisanga, M., Subaihi, A., & Goodacre, R. (2015). Combining Raman and FT-IR Spectroscopy with Quantitative Isotopic Labeling for Differentiation of E. coli Cells at Community and Single Cell Levels. Analytical Chemistry, 87(8), 4578-4586. doi:10.1021/acs.analchem.5b00892

DOI: 10.1021/acs.analchem.5b00892

A workflow for bacterial metabolic fingerprinting and lipid profiling: application to Ciprofloxacin challenged Escherichia coli (Journal article)

Allwood, J. W., AlRabiah, H., Correa, E., Vaughan, A., Xu, Y., Upton, M., & Goodacre, R. (2015). A workflow for bacterial metabolic fingerprinting and lipid profiling: application to Ciprofloxacin challenged Escherichia coli. METABOLOMICS, 11(2), 438-453. doi:10.1007/s11306-014-0674-6

DOI: 10.1007/s11306-014-0674-6

Surveillance for lower airway pathogens in mechanically ventilated patients by metabolomic analysis of exhaled breath: a case-control study (Journal article)

Fowler, S. J., Basanta-Sanchez, M., Xu, Y., Goodacre, R., & Dark, P. M. (2015). Surveillance for lower airway pathogens in mechanically ventilated patients by metabolomic analysis of exhaled breath: a case-control study. THORAX, 70(4), 320-325. doi:10.1136/thoraxjnl-2014-206273

DOI: 10.1136/thoraxjnl-2014-206273

Making colourful sense of Raman images of single cells (Journal article)

Ashton, L., Hollywood, K. A., & Goodacre, R. (2015). Making colourful sense of Raman images of single cells. ANALYST, 140(6), 1852-1858. doi:10.1039/c4an02298j

DOI: 10.1039/c4an02298j

MUSCLE: automated multi-objective evolutionary optimization of targeted LC-MS/MS analysis (Journal article)

Bradbury, J., Genta-Jouve, G., Allwood, J. W., Dunn, W. B., Goodacre, R., Knowles, J. D., . . . Viant, M. R. (2015). MUSCLE: automated multi-objective evolutionary optimization of targeted LC-MS/MS analysis. BIOINFORMATICS, 31(6), 975-977. doi:10.1093/bioinformatics/btu740

DOI: 10.1093/bioinformatics/btu740

Untargeted Metabolic Profiling Identifies Altered Serum Metabolites of Type 2 Diabetes Mellitus in a Prospective, Nested Case Control Study (Journal article)

Drogan, D., Dunn, W. B., Lin, W., Buijsse, B., Schulze, M. B., Langenberg, C., . . . Boeing, H. (2015). Untargeted Metabolic Profiling Identifies Altered Serum Metabolites of Type 2 Diabetes Mellitus in a Prospective, Nested Case Control Study. CLINICAL CHEMISTRY, 61(3), 487-497. doi:10.1373/clinchem.2014.228965

DOI: 10.1373/clinchem.2014.228965

I spy with my little eye something beginning with aEuro broken vertical bar 'H' (Journal article)

Goodacre, R. (2015). I spy with my little eye something beginning with aEuro broken vertical bar 'H'. METABOLOMICS, 11(1), 6-8. doi:10.1007/s11306-014-0762-7

DOI: 10.1007/s11306-014-0762-7

Molecular phenotyping of a UK population: defining the human serum metabolome (Journal article)

Dunn, W. B., Lin, W., Broadhurst, D., Begley, P., Brown, M., Zelena, E., . . . Kell, D. B. (2015). Molecular phenotyping of a UK population: defining the human serum metabolome. METABOLOMICS, 11(1), 9-26. doi:10.1007/s11306-014-0707-1

DOI: 10.1007/s11306-014-0707-1

UV resonance Raman spectroscopy: a process analytical tool for host cell DNA and RNA dynamics in mammalian cell lines (Journal article)

Ashton, L., Hogwood, C. E. M., Tait, A. S., Kuligowski, J., Smales, C. M., Bracewell, D. G., . . . Goodacre, R. (2015). UV resonance Raman spectroscopy: a process analytical tool for host cell DNA and RNA dynamics in mammalian cell lines. JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY, 90(2), 237-243. doi:10.1002/jctb.4420

DOI: 10.1002/jctb.4420

Acclimation of metabolism to light in Arabidopsis thaliana: the glucose 6-phosphate/phosphate translocator GPT2 directs metabolic acclimation (Journal article)

Dyson, B. C., Allwood, J. W., Feil, R., Xu, Y., Miller, M., Bowsher, C. G., . . . Johnson, G. N. (2015). Acclimation of metabolism to light in Arabidopsis thaliana: the glucose 6-phosphate/phosphate translocator GPT2 directs metabolic acclimation. PLANT CELL AND ENVIRONMENT, 38(7), 1404-1417. doi:10.1111/pce.12495

DOI: 10.1111/pce.12495

Detection of early stage changes associated with adipogenesis using Raman spectroscopy under aseptic conditions (Journal article)

Mitchell, A., Ashton, L., Yang, X. B., Goodacre, R., Smith, A., & Kirkham, J. (2015). Detection of early stage changes associated with adipogenesis using Raman spectroscopy under aseptic conditions. CYTOMETRY PART A, 87A(11), 1012-1019. doi:10.1002/cyto.a.22777

DOI: 10.1002/cyto.a.22777

Metabolic responses of eukaryotic microalgae to environmental stress limit the ability of FT-IR spectroscopy for species identification (Journal article)

Driver, T., Bajhaiya, A. K., Allwood, J. W., Goodacre, R., Pittman, J. K., & Dean, A. P. (2015). Metabolic responses of eukaryotic microalgae to environmental stress limit the ability of FT-IR spectroscopy for species identification. ALGAL RESEARCH-BIOMASS BIOFUELS AND BIOPRODUCTS, 11, 148-155. doi:10.1016/j.algal.2015.06.009

DOI: 10.1016/j.algal.2015.06.009

Point-and-shoot: rapid quantitative detection methods for on-site food fraud analysis - moving out of the laboratory and into the food supply chain (Journal article)

Ellis, D. I., Muhamadali, H., Haughey, S. A., Elliott, C. T., & Goodacre, R. (2015). Point-and-shoot: rapid quantitative detection methods for on-site food fraud analysis - moving out of the laboratory and into the food supply chain. ANALYTICAL METHODS, 7(22), 9401-9414. doi:10.1039/c5ay02048d

DOI: 10.1039/c5ay02048d

Profiling of spatial metabolite distributions in wheat leaves under normal and nitrate limiting conditions (Journal article)

Allwood, J. W., Chandra, S., Xu, Y., Dunn, W. B., Correa, E., Hopkins, L., . . . Bowsher, C. G. (2015). Profiling of spatial metabolite distributions in wheat leaves under normal and nitrate limiting conditions. PHYTOCHEMISTRY, 115, 99-111. doi:10.1016/j.phytochem.2015.01.007

DOI: 10.1016/j.phytochem.2015.01.007

The Effect Of Electronic Cigarette Exposure On Innate Immune Cells (Conference Paper)

Higham, A. J., Rattray, N., Dewhurst, J. A., Goodacre, R., & Singh, D. (2015). The Effect Of Electronic Cigarette Exposure On Innate Immune Cells. In AMERICAN JOURNAL OF RESPIRATORY AND CRITICAL CARE MEDICINE Vol. 191. Retrieved from http://gateway.webofknowledge.com/

2014

Modulation of metabolomic signature on biological treatment with etanercept in psoriasis (Conference Paper)

Foulkes, A. C., Rattray, N. J. W., Correa, E., Trivedi, D. K., Al-Sharqi, A., Parslew, R., . . . Warren, R. B. (2014). Modulation of metabolomic signature on biological treatment with etanercept in psoriasis. In BRITISH JOURNAL OF DERMATOLOGY Vol. 171 (pp. E169). Retrieved from http://gateway.webofknowledge.com/

THE EFFECT OF ELECTRONIC CIGARETTE EXPOSURE ON INNATE IMMUNE CELLS (Conference Paper)

Higham, A. J., Rattray, N. J. W., Dewhurst, J. A., & Singh, D. (2014). THE EFFECT OF ELECTRONIC CIGARETTE EXPOSURE ON INNATE IMMUNE CELLS. In THORAX Vol. 69 (pp. A1-A2). doi:10.1136/thoraxjnl-2014-206260.3

DOI: 10.1136/thoraxjnl-2014-206260.3

Monitoring Antibody Aggregation in Early Drug Development Using Raman Spectroscopy and Perturbation-Correlation Moving Windows (Journal article)

de la Cuesta, R. G., Goodacre, R., & Ashton, L. (2014). Monitoring Antibody Aggregation in Early Drug Development Using Raman Spectroscopy and Perturbation-Correlation Moving Windows. ANALYTICAL CHEMISTRY, 86(22), 11133-11140. doi:10.1021/ac5038329

DOI: 10.1021/ac5038329

Selective induction and subcellular distribution of ACONITASE 3 reveal the importance of cytosolic citrate metabolism during lipid mobilization in Arabidopsis (Journal article)

Hooks, M. A., Allwood, J. W., Harrison, J. K. D., Kopka, J., Erban, A., Goodacre, R., & Balk, J. (2014). Selective induction and subcellular distribution of ACONITASE 3 reveal the importance of cytosolic citrate metabolism during lipid mobilization in Arabidopsis. BIOCHEMICAL JOURNAL, 463, 309-317. doi:10.1042/BJ20140430

DOI: 10.1042/BJ20140430

Quantitative Online Liquid Chromatography-Surface-Enhanced Raman Scattering of Purine Bases (Journal article)

Cowcher, D. P., Jarvis, R., & Goodacre, R. (2014). Quantitative Online Liquid Chromatography-Surface-Enhanced Raman Scattering of Purine Bases. ANALYTICAL CHEMISTRY, 86(19), 9977-9984. doi:10.1021/ac5029159

DOI: 10.1021/ac5029159

Simultaneous multiplexed quantification of nicotine and its metabolites using surface enhanced Raman scattering (Journal article)

Alharbi, O., Xu, Y., & Goodacre, R. (2014). Simultaneous multiplexed quantification of nicotine and its metabolites using surface enhanced Raman scattering. ANALYST, 139(19), 4820-4827. doi:10.1039/c4an00879k

DOI: 10.1039/c4an00879k

Compositional Equivalence of Grain from Multi-trait Drought-Tolerant Maize Hybrids to a Conventional Comparator: Univariate and Multivariate Assessments (Journal article)

Xu, Y., Goodacre, R., & Harrigan, G. G. (2014). Compositional Equivalence of Grain from Multi-trait Drought-Tolerant Maize Hybrids to a Conventional Comparator: Univariate and Multivariate Assessments. JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, 62(39), 9597-9608. doi:10.1021/jf5019609

DOI: 10.1021/jf5019609

Taking your breath away: metabolomics breathes life in to personalized medicine (Journal article)

Rattray, N. J. W., Hamrang, Z., Trivedi, D. K., Goodacre, R., & Fowler, S. J. (2014). Taking your breath away: metabolomics breathes life in to personalized medicine. TRENDS IN BIOTECHNOLOGY, 32(10), 538-548. doi:10.1016/j.tibtech.2014.08.003

DOI: 10.1016/j.tibtech.2014.08.003

Multiple metabolomics of uropathogenic E-coli reveal different information content in terms of metabolic potential compared to virulence factors (Journal article)

AlRabiah, H., Xu, Y., Rattray, N. J. W., Vaughan, A. A., Gibreel, T., Sayqal, A., . . . Goodacre, R. (2014). Multiple metabolomics of uropathogenic E-coli reveal different information content in terms of metabolic potential compared to virulence factors. ANALYST, 139(17), 4193-4199. doi:10.1039/c4an00176a

DOI: 10.1039/c4an00176a

Evidence That Multiple Defects in Lipid Regulation Occur before Hyperglycemia during the Prodrome of Type-2 Diabetes (Journal article)

Anderson, S. G., Dunn, W. B., Banerjee, M., Brown, M., Broadhurst, D. I., Goodacre, R., . . . Cruickshank, J. K. (2014). Evidence That Multiple Defects in Lipid Regulation Occur before Hyperglycemia during the Prodrome of Type-2 Diabetes. PLOS ONE, 9(9). doi:10.1371/journal.pone.0103217

DOI: 10.1371/journal.pone.0103217

Optimization of matrix assisted desorption/ionization time of flight mass spectrometry (MALDI-TOF-MS) for the characterization of Bacillus and Brevibacillus species (Journal article)

AlMasoud, N., Xu, Y., Nicolaou, N., & Goodacre, R. (2014). Optimization of matrix assisted desorption/ionization time of flight mass spectrometry (MALDI-TOF-MS) for the characterization of Bacillus and Brevibacillus species. ANALYTICA CHIMICA ACTA, 840, 49-57. doi:10.1016/j.aca.2014.06.032

DOI: 10.1016/j.aca.2014.06.032

A comparative investigation of modern feature selection and classification approaches for the analysis of mass spectrometry data (Journal article)

Gromski, P. S., Xu, Y., Correa, E., Ellis, D. I., Turner, M. L., & Goodacre, R. (2014). A comparative investigation of modern feature selection and classification approaches for the analysis of mass spectrometry data. ANALYTICA CHIMICA ACTA, 829, 1-8. doi:10.1016/j.aca.2014.03.039

DOI: 10.1016/j.aca.2014.03.039

Electrochemical modulation of SERS at the liquid/liquid interface (Journal article)

Booth, S. G., Cowcher, D. P., Goodacre, R., & Dryfe, R. A. W. (2014). Electrochemical modulation of SERS at the liquid/liquid interface. CHEMICAL COMMUNICATIONS, 50(34), 4482-4484. doi:10.1039/c4cc00359d

DOI: 10.1039/c4cc00359d

A metabolomics investigation into the effects of HIV protease inhibitors on HPV16 E6 expressing cervical carcinoma cells (Journal article)

Kim, D. -H., Allwood, J. W., Moore, R. E., Marsden-Edwards, E., Dunn, W. B., Xu, Y., . . . Goodacre, R. (2014). A metabolomics investigation into the effects of HIV protease inhibitors on HPV16 E6 expressing cervical carcinoma cells. MOLECULAR BIOSYSTEMS, 10(3), 398-411. doi:10.1039/c3mb70423h

DOI: 10.1039/c3mb70423h

Metabolomics in melon: A new opportunity for aroma analysis (Journal article)

Allwood, J. W., Cheung, W., Xu, Y., Mumm, R., De Vos, R. C. H., Deborde, C., . . . Goodacre, R. (2014). Metabolomics in melon: A new opportunity for aroma analysis. PHYTOCHEMISTRY, 99, 61-72. doi:10.1016/j.phytochem.2013.12.010

DOI: 10.1016/j.phytochem.2013.12.010

Water, water, every where, but rarely any drop to drink (Journal article)

Goodacre, R. (2014). Water, water, every where, but rarely any drop to drink. METABOLOMICS, 10(1), 5-7. doi:10.1007/s11306-013-0618-6

DOI: 10.1007/s11306-013-0618-6

A comparison of different chemometrics approaches for the robust classification of electronic nose data (Journal article)

Gromski, P. S., Correa, E., Vaughan, A. A., Wedge, D. C., Turner, M. L., & Goodacre, R. (2014). A comparison of different chemometrics approaches for the robust classification of electronic nose data. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 406(29), 7581-7590. doi:10.1007/s00216-014-8216-7

DOI: 10.1007/s00216-014-8216-7

Chemometrics models for overcoming high between subject variability: applications in clinical metabolic profiling studies (Journal article)

Xu, Y., Fowler, S. J., Bayat, A., & Goodacre, R. (2014). Chemometrics models for overcoming high between subject variability: applications in clinical metabolic profiling studies. METABOLOMICS, 10(3), 375-385. doi:10.1007/s11306-013-0616-8

DOI: 10.1007/s11306-013-0616-8

Implementation of Fourier transform infrared spectroscopy for the rapid typing of uropathogenic Escherichia coli (Journal article)

Dawson, S. E., Gibreel, T., Nicolaou, N., AlRabiah, H., Xu, Y., Goodacre, R., & Upton, M. (2014). Implementation of Fourier transform infrared spectroscopy for the rapid typing of uropathogenic Escherichia coli. EUROPEAN JOURNAL OF CLINICAL MICROBIOLOGY & INFECTIOUS DISEASES, 33(6), 983-988. doi:10.1007/s10096-013-2036-0

DOI: 10.1007/s10096-013-2036-0

Metabolomics and systems pharmacology: why and how to model the human metabolic network for drug discovery (Journal article)

Kell, D. B., & Goodacre, R. (2014). Metabolomics and systems pharmacology: why and how to model the human metabolic network for drug discovery. DRUG DISCOVERY TODAY, 19(2), 171-182. doi:10.1016/j.drudis.2013.07.014

DOI: 10.1016/j.drudis.2013.07.014

Metabolomics and systems pharmacology: why and how to model the human metabolic network for drug discovery (vol 19, pg 171, 2014) (Journal article)

Kell, D. B., & Goodacre, R. (2014). Metabolomics and systems pharmacology: why and how to model the human metabolic network for drug discovery (vol 19, pg 171, 2014). DRUG DISCOVERY TODAY, 19(11), 1828. doi:10.1016/j.drudis.2014.03.019

DOI: 10.1016/j.drudis.2014.03.019

Simultaneous detection and quantification of three bacterial meningitis pathogens by SERS (Journal article)

Gracie, K., Correa, E., Mabbott, S., Dougan, J. A., Graham, D., Goodacre, R., & Faulds, K. (2014). Simultaneous detection and quantification of three bacterial meningitis pathogens by SERS. CHEMICAL SCIENCE, 5(3), 1030-1040. doi:10.1039/c3sc52875h

DOI: 10.1039/c3sc52875h

2013

The challenge of applying Raman spectroscopy to monitor recombinant antibody production (Journal article)

Ashton, L., Xu, Y., Brewster, V. L., Cowcher, D. P., Sellick, C. A., Dickson, A. J., . . . Goodacre, R. (2013). The challenge of applying Raman spectroscopy to monitor recombinant antibody production. ANALYST, 138(22), 6977-6985. doi:10.1039/c3an01341c

DOI: 10.1039/c3an01341c

Raman Activated Cell Ejection for Isolation of Single Cells (Journal article)

Wang, Y., Ji, Y., Wharfe, E. S., Meadows, R. S., March, P., Goodacre, R., . . . Huang, W. E. (2013). Raman Activated Cell Ejection for Isolation of Single Cells. ANALYTICAL CHEMISTRY, 85(22), 10697-10701. doi:10.1021/ac403107p

DOI: 10.1021/ac403107p

Highly sensitive detection of nitroaromatic explosives at discrete nanowire arrays (Journal article)

Barry, S., Dawson, K., Correa, E., Goodacre, R., & O'Riordan, A. (2013). Highly sensitive detection of nitroaromatic explosives at discrete nanowire arrays. FARADAY DISCUSSIONS, 164, 283-293. doi:10.1039/c3fd00027c

DOI: 10.1039/c3fd00027c

A novel untargeted metabolomics correlation-based network analysis incorporating human metabolic reconstructions (Journal article)

Kotze, H. L., Armitage, E. G., Sharkey, K. J., Allwood, J. W., Dunn, W. B., Williams, K. J., & Goodacre, R. (2013). A novel untargeted metabolomics correlation-based network analysis incorporating human metabolic reconstructions. BMC SYSTEMS BIOLOGY, 7. doi:10.1186/1752-0509-7-107

DOI: 10.1186/1752-0509-7-107

The role of reporting standards for metabolite annotation and identification in metabolomic studies (Journal article)

Salek, R. M., Steinbeck, C., Viant, M. R., Goodacre, R., & Dunn, W. B. (2013). The role of reporting standards for metabolite annotation and identification in metabolomic studies. GIGASCIENCE, 2. doi:10.1186/2047-217X-2-13

DOI: 10.1186/2047-217X-2-13

Illuminating disease and enlightening biomedicine: Raman spectroscopy as a diagnostic tool (Journal article)

Ellis, D. I., Cowcher, D. P., Ashton, L., O'Hagan, S., & Goodacre, R. (2013). Illuminating disease and enlightening biomedicine: Raman spectroscopy as a diagnostic tool. ANALYST, 138(14), 3871-3884. doi:10.1039/c3an00698k

DOI: 10.1039/c3an00698k

Integrating multiple analytical platforms and chemometrics for comprehensive metabolic profiling: application to meat spoilage detection (Journal article)

Xu, Y., Correa, E., & Goodacre, R. (2013). Integrating multiple analytical platforms and chemometrics for comprehensive metabolic profiling: application to meat spoilage detection. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 405(15), 5063-5074. doi:10.1007/s00216-013-6884-3

DOI: 10.1007/s00216-013-6884-3

Metabolomic analyses show that electron donor and acceptor ratios control anaerobic electron transfer pathways in Shewanella oneidensis (Journal article)

Wang, H., Correa, E., Dunn, W. B., Winder, C. L., Goodacre, R., & Lloyd, J. R. (2013). Metabolomic analyses show that electron donor and acceptor ratios control anaerobic electron transfer pathways in Shewanella oneidensis. METABOLOMICS, 9(3), 642-656. doi:10.1007/s11306-012-0488-3

DOI: 10.1007/s11306-012-0488-3

Metabolomics and metabolite profiling (Journal article)

Schuhmacher, R., Krska, R., Weckwerth, W., & Goodacre, R. (2013). Metabolomics and metabolite profiling. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 405(15), 5003-5004. doi:10.1007/s00216-013-6939-5

DOI: 10.1007/s00216-013-6939-5

Dissemination of metabolomics results: role of MetaboLights and COSMOS (Journal article)

Salek, R. M., Haug, K., & Steinbeck, C. (2013). Dissemination of metabolomics results: role of MetaboLights and COSMOS. GIGASCIENCE, 2. doi:10.1186/2047-217X-2-8

DOI: 10.1186/2047-217X-2-8

Monitoring Guanidinium-Induced Structural Changes in Ribonuclease Proteins Using Raman Spectroscopy and 2D Correlation Analysis (Journal article)

Brewster, V. L., Ashton, L., & Goodacre, R. (2013). Monitoring Guanidinium-Induced Structural Changes in Ribonuclease Proteins Using Raman Spectroscopy and 2D Correlation Analysis. ANALYTICAL CHEMISTRY, 85(7), 3570-3575. doi:10.1021/ac303265q

DOI: 10.1021/ac303265q

Investigating alginate production and carbon utilization in Pseudomonas fluorescens SBW25 using mass spectrometry-based metabolic profiling (Journal article)

Lien, S. K., Sletta, H., Ellingsen, T. E., Valla, S., Correa, E., Goodacre, R., . . . Bruheim, P. (2013). Investigating alginate production and carbon utilization in Pseudomonas fluorescens SBW25 using mass spectrometry-based metabolic profiling. METABOLOMICS, 9(2), 403-417. doi:10.1007/s11306-012-0454-0

DOI: 10.1007/s11306-012-0454-0

Portable, Quantitative Detection of Bacillus Bacterial Spores Using Surface-Enhanced Raman Scattering (Journal article)

Cowcher, D. P., Xu, Y., & Goodacre, R. (2013). Portable, Quantitative Detection of Bacillus Bacterial Spores Using Surface-Enhanced Raman Scattering. ANALYTICAL CHEMISTRY, 85(6), 3297-3302. doi:10.1021/ac303657k

DOI: 10.1021/ac303657k

High-throughput phenotyping of uropathogenic E. coli isolates with Fourier transform infrared spectroscopy (Journal article)

AlRabiah, H., Correa, E., Upton, M., & Goodacre, R. (2013). High-throughput phenotyping of uropathogenic E. coli isolates with Fourier transform infrared spectroscopy. ANALYST, 138(5), 1363-1369. doi:10.1039/c3an36517d

DOI: 10.1039/c3an36517d

Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics (Journal article)

Dunn, W. B., Erban, A., Weber, R. J. M., Creek, D. J., Brown, M., Breitling, R., . . . Viant, M. R. (2013). Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics. METABOLOMICS, 9(1), S44-S66. doi:10.1007/s11306-012-0434-4

DOI: 10.1007/s11306-012-0434-4

A comparison of Raman and FT-IR spectroscopy for the prediction of meat spoilage (Journal article)

Argyri, A. A., Jarvis, R. M., Wedge, D., Xu, Y., Panagou, E. Z., Goodacre, R., & Nychas, G. -J. E. (2013). A comparison of Raman and FT-IR spectroscopy for the prediction of meat spoilage. FOOD CONTROL, 29(2), 461-470. doi:10.1016/j.foodcont.2012.05.040

DOI: 10.1016/j.foodcont.2012.05.040

The devil is in the detail (Journal article)

Goodacre, R. (2013). The devil is in the detail. METABOLOMICS, 9(1), 1-2. doi:10.1007/s11306-013-0496-y

DOI: 10.1007/s11306-013-0496-y

Optimization of Parameters for the Quantitative Surface-Enhanced Raman Scattering Detection of Mephedrone Using a Fractional Factorial Design and a Portable Raman Spectrometer (Journal article)

Mabbott, S., Correa, E., Cowcher, D. P., Allwood, J. W., & Goodacre, R. (2013). Optimization of Parameters for the Quantitative Surface-Enhanced Raman Scattering Detection of Mephedrone Using a Fractional Factorial Design and a Portable Raman Spectrometer. ANALYTICAL CHEMISTRY, 85(2), 923-931. doi:10.1021/ac302542r

DOI: 10.1021/ac302542r

2p or not 2p: tuppence-based SERS for the detection of illicit materials (Journal article)

Mabbott, S., Eckmann, A., Casiraghi, C., & Goodacre, R. (2013). 2p or not 2p: tuppence-based SERS for the detection of illicit materials. ANALYST, 138(1), 118-122. doi:10.1039/c2an35974j

DOI: 10.1039/c2an35974j

FT-IR spectroscopic investigation of bacterial cell envelopes from Zymomonas mobilis which have different surface hydrophobicities (Journal article)

Shakirova, L., Grube, M., Goodacre, R., Gavare, M., Auzina, L., & Zikmanis, P. (2013). FT-IR spectroscopic investigation of bacterial cell envelopes from Zymomonas mobilis which have different surface hydrophobicities. VIBRATIONAL SPECTROSCOPY, 64, 51-57. doi:10.1016/j.vibspec.2012.10.008

DOI: 10.1016/j.vibspec.2012.10.008

Flow infusion electrospray ionisation mass spectrometry for high throughput, non-targeted metabolite fingerprinting: a review (Journal article)

Draper, J., Lloyd, A. J., Goodacre, R., & Beckmann, M. (2013). Flow infusion electrospray ionisation mass spectrometry for high throughput, non-targeted metabolite fingerprinting: a review. METABOLOMICS, 9(1), S4-S29. doi:10.1007/s11306-012-0449-x

DOI: 10.1007/s11306-012-0449-x

Proteome and metabolome analyses for food authentication (Chapter)

Vaidyanathan, S., & Goodacre, R. (2003). Proteome and metabolome analyses for food authentication. In Food Authenticity and Traceability (pp. 71-100). Elsevier. doi:10.1533/9781855737181.1.71

DOI: 10.1533/9781855737181.1.71

2012

Liquid Chromatography-Mass Spectrometry Calibration Transfer and Metabolomics Data Fusion (Journal article)

Vaughan, A. A., Dunn, W. B., Allwood, J. W., Wedge, D. C., Blackhall, F. H., Whetton, A. D., . . . Goodacre, R. (2012). Liquid Chromatography-Mass Spectrometry Calibration Transfer and Metabolomics Data Fusion. ANALYTICAL CHEMISTRY, 84(22), 9848-9857. doi:10.1021/ac302227c

DOI: 10.1021/ac302227c

Enhancing Surface Enhanced Raman Scattering (SERS) Detection of Propranolol with Multiobjective Evolutionary Optimization (Journal article)

Levene, C., Correa, E., Blanch, E. W., & Goodacre, R. (2012). Enhancing Surface Enhanced Raman Scattering (SERS) Detection of Propranolol with Multiobjective Evolutionary Optimization. ANALYTICAL CHEMISTRY, 84(18), 7899-7905. doi:10.1021/ac301647a

DOI: 10.1021/ac301647a

Fingerprinting food: current technologies for the detection of food adulteration and contamination (Journal article)

Ellis, D. I., Brewster, V. L., Dunn, W. B., Allwood, J. W., Golovanov, A. P., & Goodacre, R. (2012). Fingerprinting food: current technologies for the detection of food adulteration and contamination. CHEMICAL SOCIETY REVIEWS, 41(17), 5706-5727. doi:10.1039/c2cs35138b

DOI: 10.1039/c2cs35138b

Dupuytren's disease metabolite analyses reveals alterations following initial short-term fibroblast culturing (Journal article)

Rehman, S., Xu, Y., Dunn, W. B., Day, P. J. R., Westerhoff, H. V., Goodacre, R., & Bayat, A. (2012). Dupuytren's disease metabolite analyses reveals alterations following initial short-term fibroblast culturing. MOLECULAR BIOSYSTEMS, 8(9), 2274-2288. doi:10.1039/c2mb25173f

DOI: 10.1039/c2mb25173f

Miniaturised free flow isotachophoresis of bacteria using an injection moulded separation device (Journal article)

Prest, J. E., Baldock, S. J., Fielden, P. R., Goddard, N. J., Goodacre, R., O'Connor, R., & Brown, B. J. T. (2012). Miniaturised free flow isotachophoresis of bacteria using an injection moulded separation device. JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES, 903, 53-59. doi:10.1016/j.jchromb.2012.06.040

DOI: 10.1016/j.jchromb.2012.06.040

Detection and Quantification of Bacterial Spoilage in Milk and Pork Meat Using MALDI-TOF-MS and Multivariate Analysis (Journal article)

Nicolaou, N., Xu, Y., & Goodacre, R. (2012). Detection and Quantification of Bacterial Spoilage in Milk and Pork Meat Using MALDI-TOF-MS and Multivariate Analysis. ANALYTICAL CHEMISTRY, 84(14), 5951-5958. doi:10.1021/ac300582d

DOI: 10.1021/ac300582d

Rapid reagentless quantification of alginate biosynthesis in Pseudomonas fluorescens bacteria mutants using FT-IR spectroscopy coupled to multivariate partial least squares regression (Journal article)

Correa, E., Sletta, H., Ellis, D. I., Hoel, S., Ertesvag, H., Ellingsen, T. E., . . . Goodacre, R. (2012). Rapid reagentless quantification of alginate biosynthesis in Pseudomonas fluorescens bacteria mutants using FT-IR spectroscopy coupled to multivariate partial least squares regression. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 403(9), 2591-2599. doi:10.1007/s00216-012-6068-6

DOI: 10.1007/s00216-012-6068-6

The optimisation of facile substrates for surface enhanced Raman scattering through galvanic replacement of silver onto copper (Journal article)

Mabbott, S., Larmour, I. A., Vishnyakov, V., Xu, Y., Graham, D., & Goodacre, R. (2012). The optimisation of facile substrates for surface enhanced Raman scattering through galvanic replacement of silver onto copper. ANALYST, 137(12), 2791-2798. doi:10.1039/c2an35323g

DOI: 10.1039/c2an35323g

Multiblock principal component analysis: an efficient tool for analyzing metabolomics data which contain two influential factors (Journal article)

Xu, Y., & Goodacre, R. (2012). Multiblock principal component analysis: an efficient tool for analyzing metabolomics data which contain two influential factors. METABOLOMICS, 8(1), S37-S51. doi:10.1007/s11306-011-0361-9

DOI: 10.1007/s11306-011-0361-9

Proof-of-principle study to detect metabolic changes in peritoneal dialysis effluent in patients who develop encapsulating peritoneal sclerosis (Journal article)

Dunn, W. B., Summers, A., Brown, M., Goodacre, R., Lambie, M., Johnson, T., . . . Brenchley, P. (2012). Proof-of-principle study to detect metabolic changes in peritoneal dialysis effluent in patients who develop encapsulating peritoneal sclerosis. NEPHROLOGY DIALYSIS TRANSPLANTATION, 27(6), 2502-2510. doi:10.1093/ndt/gfr662

DOI: 10.1093/ndt/gfr662

Fourier Transform Ion Cyclotron Resonance mass spectrometry for plant metabolite profiling and metabolite identification. (Journal article)

Allwood, J. W., Parker, D., Beckmann, M., Draper, J., & Goodacre, R. (2012). Fourier Transform Ion Cyclotron Resonance mass spectrometry for plant metabolite profiling and metabolite identification.. Methods in molecular biology (Clifton, N.J.), 860, 157-176. doi:10.1007/978-1-61779-594-7_11

DOI: 10.1007/978-1-61779-594-7_11

Separating the inseparable: the metabolomic analysis of plant-pathogen interactions. (Journal article)

Allwood, J. W., Heald, J., Lloyd, A. J., Goodacre, R., & Mur, L. A. J. (2012). Separating the inseparable: the metabolomic analysis of plant-pathogen interactions.. Methods in molecular biology (Clifton, N.J.), 860, 31-49. doi:10.1007/978-1-61779-594-7_3

DOI: 10.1007/978-1-61779-594-7_3

Metabolomics-assisted synthetic biology (Journal article)

Ellis, D. I., & Goodacre, R. (2012). Metabolomics-assisted synthetic biology. CURRENT OPINION IN BIOTECHNOLOGY, 23(1), 22-28. doi:10.1016/j.copbio.2011.10.014

DOI: 10.1016/j.copbio.2011.10.014

No seven year itch for Metabolomics (Journal article)

Goodacre, R. (2012). No seven year itch for Metabolomics. METABOLOMICS, 8(1), 1. doi:10.1007/s11306-011-0393-1

DOI: 10.1007/s11306-011-0393-1

Vibrational Spectroscopy for “Food Forensics” (Chapter)

Brewster, V. L., & Goodacre, R. (n.d.). Vibrational Spectroscopy for “Food Forensics”. In Infrared and Raman Spectroscopy in Forensic Science (pp. 583-592). John Wiley & Sons, Ltd. doi:10.1002/9781119962328.ch9c

DOI: 10.1002/9781119962328.ch9c

Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets (vol 27, pg 1108, 2011) (Journal article)

Brown, M., Wedge, D. C., Goodacre, R., Kell, D. B., Baker, P. N., Kenny, L. C., . . . Dunn, W. B. (2012). Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets (vol 27, pg 1108, 2011). BIOINFORMATICS, 28(1), 149. doi:10.1093/bioinformatics/btr601

DOI: 10.1093/bioinformatics/btr601

Systems biology of HIF metabolism in cancer (Conference Paper)

Armitage, E., Westerhoff, H., Kotze, H., Goodacre, R., Lockyer, N., & Williams, K. (2012). Systems biology of HIF metabolism in cancer. In MUTAGENESIS Vol. 27 (pp. 120). Retrieved from http://gateway.webofknowledge.com/

Systems biology of chemotherapy in hypoxia environments (Conference Paper)

Kotze, H., Westerhoff, H., Lockyer, N., Goodacre, R., Armitage, E., & Williams, K. (2012). Systems biology of chemotherapy in hypoxia environments. In MUTAGENESIS Vol. 27 (pp. 127). Retrieved from http://gateway.webofknowledge.com/

2011

Systems level studies of mammalian metabolomes: the roles of mass spectrometry and nuclear magnetic resonance spectroscopy (Journal article)

Dunn, W. B., Broadhurst, D. I., Atherton, H. J., Goodacre, R., & Griffin, J. L. (2011). Systems level studies of mammalian metabolomes: the roles of mass spectrometry and nuclear magnetic resonance spectroscopy. CHEMICAL SOCIETY REVIEWS, 40(1), 387-426. doi:10.1039/b906712b

DOI: 10.1039/b906712b

Metabolite Profiling of Recombinant CHO Cells: Designing Tailored Feeding Regimes That Enhance Recombinant Antibody Production (Journal article)

Sellick, C. A., Croxford, A. S., Maqsood, A. R., Stephens, G., Westerhoff, H. V., Goodacre, R., & Dickson, A. J. (2011). Metabolite Profiling of Recombinant CHO Cells: Designing Tailored Feeding Regimes That Enhance Recombinant Antibody Production. BIOTECHNOLOGY AND BIOENGINEERING, 108(12), 3025-3031. doi:10.1002/bit.23269

DOI: 10.1002/bit.23269

The Importance of Protonation in the Investigation of Protein Phosphorylation Using Raman Spectroscopy and Raman Optical Activity (Journal article)

Ashton, L., Johannessen, C., & Goodacre, R. (2011). The Importance of Protonation in the Investigation of Protein Phosphorylation Using Raman Spectroscopy and Raman Optical Activity. ANALYTICAL CHEMISTRY, 83(20), 7978-7983. doi:10.1021/ac202041f

DOI: 10.1021/ac202041f

Integration of metabolomics in heart disease and diabetes research: current achievements and future outlook (Journal article)

Dunn, W. B., Goodacre, R., Neyses, L., & Mamas, M. (2011). Integration of metabolomics in heart disease and diabetes research: current achievements and future outlook. BIOANALYSIS, 3(19), 2205-2222. doi:10.4155/BIO.11.223

DOI: 10.4155/BIO.11.223

Dupuytren's: a systems biology disease (Journal article)

Rehman, S., Goodacre, R., Day, P. J., Bayat, A., & Westerhoff, H. V. (2011). Dupuytren's: a systems biology disease. ARTHRITIS RESEARCH & THERAPY, 13(5). doi:10.1186/ar3438

DOI: 10.1186/ar3438

Is Serum or Plasma More Appropriate for Intersubject Comparisons in Metabolomic Studies? An Assessment in Patients with Small-Cell Lung Cancer (Journal article)

Wedge, D. C., Allwood, J. W., Dunn, W., Vaughan, A. A., Simpson, K., Brown, M., . . . Goodacre, R. (2011). Is Serum or Plasma More Appropriate for Intersubject Comparisons in Metabolomic Studies? An Assessment in Patients with Small-Cell Lung Cancer. ANALYTICAL CHEMISTRY, 83(17), 6689-6697. doi:10.1021/ac2012224

DOI: 10.1021/ac2012224

Metabolomic approaches reveal that cell wall modifications play a major role in ethylene-mediated resistance against Botrytis cinerea (Journal article)

Lloyd, A. J., Allwood, J. W., Winder, C. L., Dunn, W. B., Heald, J. K., Cristescu, S. M., . . . Mur, L. A. J. (2011). Metabolomic approaches reveal that cell wall modifications play a major role in ethylene-mediated resistance against Botrytis cinerea. PLANT JOURNAL, 67(5), 852-868. doi:10.1111/j.1365-313X.2011.04639.x

DOI: 10.1111/j.1365-313X.2011.04639.x

Raman spectroscopy: lighting up the future of microbial identification (Journal article)

Ashton, L., Lau, K., Winder, C. L., & Goodacre, R. (2011). Raman spectroscopy: lighting up the future of microbial identification. FUTURE MICROBIOLOGY, 6(9), 991-997. doi:10.2217/FMB.11.89

DOI: 10.2217/FMB.11.89

Monitoring the Glycosylation Status of Proteins Using Raman Spectroscopy (Journal article)

Brewster, V. L., Ashton, L., & Goodacre, R. (2011). Monitoring the Glycosylation Status of Proteins Using Raman Spectroscopy. ANALYTICAL CHEMISTRY, 83(15), 6074-6081. doi:10.1021/ac2012009

DOI: 10.1021/ac2012009

Metabolite extraction from suspension-cultured mammalian cells for global metabolite profiling (Journal article)

Sellick, C. A., Hansen, R., Stephens, G. M., Goodacre, R., & Dickson, A. J. (2011). Metabolite extraction from suspension-cultured mammalian cells for global metabolite profiling. NATURE PROTOCOLS, 6(8), 1241-1249. doi:10.1038/nprot.2011.366

DOI: 10.1038/nprot.2011.366

Fourier Transform Infrared and Raman Spectroscopies for the Rapid Detection, Enumeration, and Growth Interaction of the Bacteria Staphylococcus aureus and Lactococcus lactis ssp cremoris in Milk (Journal article)

Nicolaou, N., Xu, Y., & Goodacre, R. (2011). Fourier Transform Infrared and Raman Spectroscopies for the Rapid Detection, Enumeration, and Growth Interaction of the Bacteria Staphylococcus aureus and Lactococcus lactis ssp cremoris in Milk. ANALYTICAL CHEMISTRY, 83(14), 5681-5687. doi:10.1021/ac2008256

DOI: 10.1021/ac2008256

Screening ionic liquids for use in biotransformations with whole microbial cells (Journal article)

Wood, N., Ferguson, J. L., Gunaratne, H. Q. N., Seddon, K. R., Goodacre, R., & Stephens, G. M. (2011). Screening ionic liquids for use in biotransformations with whole microbial cells. GREEN CHEMISTRY, 13(7), 1843-1851. doi:10.1039/c0gc00579g

DOI: 10.1039/c0gc00579g

TARDIS-based microbial metabolomics: time and relative differences in systems (Journal article)

Winder, C. L., Dunn, W. B., & Goodacre, R. (2011). TARDIS-based microbial metabolomics: time and relative differences in systems. TRENDS IN MICROBIOLOGY, 19(7), 315-322. doi:10.1016/j.tim.2011.05.004

DOI: 10.1016/j.tim.2011.05.004

Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry (Journal article)

Dunn, W. B., Broadhurst, D., Begley, P., Zelena, E., Francis-McIntyre, S., Anderson, N., . . . Human, S. M. H. U. S. E. R. M. E. T. C. (2011). Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry. NATURE PROTOCOLS, 6(7), 1060-1083. doi:10.1038/nprot.2011.335

DOI: 10.1038/nprot.2011.335

Structural, spectroscopic and redox properties of uranyl complexes with a maleonitrile containing ligand (Journal article)

Hardwick, H. C., Royal, D. S., Helliwell, M., Pope, S. J. A., Ashton, L., Goodacre, R., & Sharrad, C. A. (2011). Structural, spectroscopic and redox properties of uranyl complexes with a maleonitrile containing ligand. DALTON TRANSACTIONS, 40(22), 5939-5952. doi:10.1039/c0dt01580f

DOI: 10.1039/c0dt01580f

Extensive metabolic cross-talk in melon fruit revealed by spatial and developmental combinatorial metabolomics (Journal article)

Moing, A., Aharoni, A., Biais, B., Rogachev, I., Meir, S., Brodsky, L., . . . Hall, R. D. (2011). Extensive metabolic cross-talk in melon fruit revealed by spatial and developmental combinatorial metabolomics. NEW PHYTOLOGIST, 190(3), 683-696. doi:10.1111/j.1469-8137.2010.03626.x

DOI: 10.1111/j.1469-8137.2010.03626.x

ATR (ataxia telangiectasia mutated- and Rad3-related kinase) is activated by mild hypothermia in mammalian cells and subsequently activates p53 (Journal article)

Roobol, A., Roobol, J., Carden, M. J., Bastide, A., Willis, A. E., Dunn, W. B., . . . Smales, C. M. (2011). ATR (ataxia telangiectasia mutated- and Rad3-related kinase) is activated by mild hypothermia in mammalian cells and subsequently activates p53. BIOCHEMICAL JOURNAL, 435, 499-508. doi:10.1042/BJ20101303

DOI: 10.1042/BJ20101303

Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets (Journal article)

Brown, M., Wedge, D. C., Goodacre, R., Kell, D. B., Baker, P. N., Kenny, L. C., . . . Dunn, W. B. (2011). Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets. BIOINFORMATICS, 27(8), 1108-1112. doi:10.1093/bioinformatics/btr079

DOI: 10.1093/bioinformatics/btr079

MALDI-MS and multivariate analysis for the detection and quantification of different milk species (Journal article)

Nicolaou, N., Xu, Y., & Goodacre, R. (2011). MALDI-MS and multivariate analysis for the detection and quantification of different milk species. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 399(10), 3491-3502. doi:10.1007/s00216-011-4728-6

DOI: 10.1007/s00216-011-4728-6

Progress in Chemometrics and Biostatistics for Plant Applications, or: A Good Red Wine is a Bad White Wine (Chapter)

Kopka, J., Walther, D., Allwood, J. W., & Goodacre, R. (n.d.). Progress in Chemometrics and Biostatistics for Plant Applications, or: A Good Red Wine is a Bad White Wine. In Annual Plant Reviews Volume 43 (pp. 317-342). Wiley-Blackwell. doi:10.1002/9781444339956.ch10

DOI: 10.1002/9781444339956.ch10

Metabolic profiling of meat: assessment of pork hygiene and contamination with Salmonella typhimurium (Journal article)

Xu, Y., Cheung, W., Winder, C. L., Dunn, W. B., & Goodacre, R. (2011). Metabolic profiling of meat: assessment of pork hygiene and contamination with Salmonella typhimurium. ANALYST, 136(3), 508-514. doi:10.1039/c0an00394h

DOI: 10.1039/c0an00394h

A genetic algorithm-Bayesian network approach for the analysis of metabolomics and spectroscopic data: application to the rapid identification of Bacillus spores and classification of Bacillus species (Journal article)

Correa, E., & Goodacre, R. (2011). A genetic algorithm-Bayesian network approach for the analysis of metabolomics and spectroscopic data: application to the rapid identification of Bacillus spores and classification of Bacillus species. BMC BIOINFORMATICS, 12. doi:10.1186/1471-2105-12-33

DOI: 10.1186/1471-2105-12-33

Metabolic fingerprinting as a tool to monitor whole-cell biotransformations (Journal article)

Winder, C. L., Cornmell, R., Schuler, S., Jarvis, R. M., Stephens, G. M., & Goodacre, R. (2011). Metabolic fingerprinting as a tool to monitor whole-cell biotransformations. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 399(1), 387-401. doi:10.1007/s00216-010-4342-z

DOI: 10.1007/s00216-010-4342-z

PLANT METABOLOMICS AND ITS POTENTIAL FOR SYSTEMS BIOLOGY RESEARCH: BACKGROUND CONCEPTS, TECHNOLOGY, AND METHODOLOGY (Journal article)

Allwood, J. W., De Vos, R. C. H., Moing, A., Deborde, C., Erban, A., Kopka, J., . . . Hall, R. D. (2011). PLANT METABOLOMICS AND ITS POTENTIAL FOR SYSTEMS BIOLOGY RESEARCH: BACKGROUND CONCEPTS, TECHNOLOGY, AND METHODOLOGY. METHODS IN ENZYMOLOGY, VOL 500, 500, 299-336. doi:10.1016/B978-0-12-385118-5.00016-5

DOI: 10.1016/B978-0-12-385118-5.00016-5

The role of metabolites and metabolomics in clinically applicable biomarkers of disease (Journal article)

Mamas, M., Dunn, W. B., Neyses, L., & Goodacre, R. (2011). The role of metabolites and metabolomics in clinically applicable biomarkers of disease. ARCHIVES OF TOXICOLOGY, 85(1), 5-17. doi:10.1007/s00204-010-0609-6

DOI: 10.1007/s00204-010-0609-6

2010

A Robot Scientist Approach Towards Optimization Of SERS (Conference Paper)

Levene, C., Correa, E., Goodacre, R., & Blanch, E. W. (2010). A Robot Scientist Approach Towards Optimization Of SERS. In XXII INTERNATIONAL CONFERENCE ON RAMAN SPECTROSCOPY Vol. 1267 (pp. 968-+). Retrieved from http://gateway.webofknowledge.com/

Fourier transform infrared spectroscopy as a metabolite fingerprinting tool for monitoring the phenotypic changes in complex bacterial communities capable of degrading phenol (Journal article)

Wharfe, E. S., Jarvis, R. M., Winder, C. L., Whiteley, A. S., & Goodacre, R. (2010). Fourier transform infrared spectroscopy as a metabolite fingerprinting tool for monitoring the phenotypic changes in complex bacterial communities capable of degrading phenol. ENVIRONMENTAL MICROBIOLOGY, 12(12), 3253-3263. doi:10.1111/j.1462-2920.2010.02300.x

DOI: 10.1111/j.1462-2920.2010.02300.x

Phenotypic profiling of keloid scars using FT-IR microspectroscopy reveals a unique spectral signature (Journal article)

Hollywood, K. A., Maatje, M., Shadi, I. T., Henderson, A., McGrouther, D. A., Goodacre, R., & Bayat, A. (2010). Phenotypic profiling of keloid scars using FT-IR microspectroscopy reveals a unique spectral signature. ARCHIVES OF DERMATOLOGICAL RESEARCH, 302(10), 705-715. doi:10.1007/s00403-010-1071-2

DOI: 10.1007/s00403-010-1071-2

Raman chemical mapping reveals site of action of HIV protease inhibitors in HPV16 E6 expressing cervical carcinoma cells (Journal article)

Kim, D. -H., Jarvis, R. M., Allwood, J. W., Batman, G., Moore, R. E., Marsden-Edwards, E., . . . Goodacre, R. (2010). Raman chemical mapping reveals site of action of HIV protease inhibitors in HPV16 E6 expressing cervical carcinoma cells. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 398(7-8), 3051-3061. doi:10.1007/s00216-010-4283-6

DOI: 10.1007/s00216-010-4283-6

Rapid Characterization of N-linked Glycans from Secreted and Gel-Purified Monoclonal Antibodies Using MALDI-ToF Mass Spectrometry (Journal article)

Hansen, R., Dickson, A. J., Goodacre, R., Stephens, G. M., & Sellick, C. A. (2010). Rapid Characterization of N-linked Glycans from Secreted and Gel-Purified Monoclonal Antibodies Using MALDI-ToF Mass Spectrometry. BIOTECHNOLOGY AND BIOENGINEERING, 107(5), 902-908. doi:10.1002/bit.22879

DOI: 10.1002/bit.22879

Phenotypic Characterization of Shewanella oneidensis MR-1 under Aerobic and Anaerobic Growth Conditions by Using Fourier Transform Infrared Spectroscopy and High-Performance Liquid Chromatography Analyses (Journal article)

Wang, H., Hollywood, K., Jarvis, R. M., Lloyd, J. R., & Goodacre, R. (2010). Phenotypic Characterization of Shewanella oneidensis MR-1 under Aerobic and Anaerobic Growth Conditions by Using Fourier Transform Infrared Spectroscopy and High-Performance Liquid Chromatography Analyses. APPLIED AND ENVIRONMENTAL MICROBIOLOGY, 76(18), 6266-6276. doi:10.1128/AEM.00912-10

DOI: 10.1128/AEM.00912-10

Multiobjective evolutionary optimisation for surface-enhanced Raman scattering (Journal article)

Jarvis, R. M., Rowe, W., Yaffe, N. R., O'Connor, R., Knowles, J. D., Blanch, E. W., & Goodacre, R. (2010). Multiobjective evolutionary optimisation for surface-enhanced Raman scattering. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 397(5), 1893-1901. doi:10.1007/s00216-010-3739-z

DOI: 10.1007/s00216-010-3739-z

Novel noninvasive identification of biomarkers by analytical profiling of chronic wounds using volatile organic compounds (Journal article)

Thomas, A. N., Riazanskaia, S., Cheung, W., Xu, Y., Goodacre, R., Thomas, C. L. P., . . . Bayat, A. (2010). Novel noninvasive identification of biomarkers by analytical profiling of chronic wounds using volatile organic compounds. WOUND REPAIR AND REGENERATION, 18(4), 391-400. doi:10.1111/j.1524-475X.2010.00592.x

DOI: 10.1111/j.1524-475X.2010.00592.x

VOC-based metabolic profiling for food spoilage detection with the application to detecting Salmonella typhimurium-contaminated pork (Journal article)

Xu, Y., Cheung, W., Winder, C. L., & Goodacre, R. (2010). VOC-based metabolic profiling for food spoilage detection with the application to detecting Salmonella typhimurium-contaminated pork. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 397(6), 2439-2449. doi:10.1007/s00216-010-3771-z

DOI: 10.1007/s00216-010-3771-z

Rapid Monitoring of Recombinant Antibody Production by Mammalian Cell Cultures Using Fourier Transform Infrared Spectroscopy and Chemometrics (Journal article)

Sellick, C. A., Hansen, R., Jarvis, R. M., Maqsood, A. R., Stephens, G. M., Dickson, A. J., & Goodacre, R. (2010). Rapid Monitoring of Recombinant Antibody Production by Mammalian Cell Cultures Using Fourier Transform Infrared Spectroscopy and Chemometrics. BIOTECHNOLOGY AND BIOENGINEERING, 106(3), 432-442. doi:10.1002/bit.22707

DOI: 10.1002/bit.22707

Serum metabolite profiles differentiate Crohn's disease from ulcerative colitis and from healthy controls (Conference Paper)

Johnston, C., Dunn, W., Broadhurst, D., Brown, M., Makin, A., Campbell, S., . . . Watson, A. (2010). Serum metabolite profiles differentiate Crohn's disease from ulcerative colitis and from healthy controls. In BRITISH JOURNAL OF SURGERY Vol. 97 (pp. S23). Retrieved from http://gateway.webofknowledge.com/

Evaluation of extraction processes for intracellular metabolite profiling of mammalian cells: matching extraction approaches to cell type and metabolite targets (Journal article)

Sellick, C. A., Knight, D., Croxford, A. S., Maqsood, A. R., Stephens, G. M., Goodacre, R., & Dickson, A. J. (2010). Evaluation of extraction processes for intracellular metabolite profiling of mammalian cells: matching extraction approaches to cell type and metabolite targets. METABOLOMICS, 6(3), 427-438. doi:10.1007/s11306-010-0216-9

DOI: 10.1007/s11306-010-0216-9

Monitoring the Succinate Dehydrogenase Activity Isolated from Mitochondria by Surface Enhanced Raman Scattering (Journal article)

Hollywood, K. A., Shadi, I. T., & Goodacre, R. (2010). Monitoring the Succinate Dehydrogenase Activity Isolated from Mitochondria by Surface Enhanced Raman Scattering. JOURNAL OF PHYSICAL CHEMISTRY C, 114(16), 7308-7313. doi:10.1021/jp908950x

DOI: 10.1021/jp908950x

Quantitative Analysis of the Banned Food Dye Sudan-1 Using Surface Enhanced Raman Scattering with Multivariate Chemometrics (Journal article)

Cheung, W., Shadi, I. T., Xu, Y., & Goodacre, R. (2010). Quantitative Analysis of the Banned Food Dye Sudan-1 Using Surface Enhanced Raman Scattering with Multivariate Chemometrics. JOURNAL OF PHYSICAL CHEMISTRY C, 114(16), 7285-7290. doi:10.1021/jp908892n

DOI: 10.1021/jp908892n

Dual metabolomics: A novel approach to understanding plant-pathogen interactions (Journal article)

Allwood, J. W., Clarke, A., Goodacre, R., & Mur, L. A. J. (2010). Dual metabolomics: A novel approach to understanding plant-pathogen interactions. PHYTOCHEMISTRY, 71(5-6), 590-597. doi:10.1016/j.phytochem.2010.01.006

DOI: 10.1016/j.phytochem.2010.01.006

Monitoring the Effects of Chiral Pharmaceuticals on Aquatic Microorganisms by Metabolic Fingerprinting (Journal article)

Wharfe, E. S., Winder, C. L., Jarvis, R. M., & Goodacre, R. (2010). Monitoring the Effects of Chiral Pharmaceuticals on Aquatic Microorganisms by Metabolic Fingerprinting. APPLIED AND ENVIRONMENTAL MICROBIOLOGY, 76(7), 2075-2085. doi:10.1128/AEM.02395-09

DOI: 10.1128/AEM.02395-09

SERUM METABOLITE PROFILES DIFFERENTIATE CROHN'S DISEASE FROM ULCERATIVE COLITIS AND FROM HEALTHY CONTROLS (Conference Paper)

Johnston, C., Dunn, W., Broadhurst, D., Brown, M., Makin, A., Campbell, S., . . . Watson, A. J. M. (2010). SERUM METABOLITE PROFILES DIFFERENTIATE CROHN'S DISEASE FROM ULCERATIVE COLITIS AND FROM HEALTHY CONTROLS. In GUT Vol. 59 (pp. A61). doi:10.1136/gut.2009.209031s

DOI: 10.1136/gut.2009.209031s

An overflow of… what else but metabolism! (Journal article)

Goodacre, R. (2010). An overflow of… what else but metabolism!. Metabolomics, 6(1), 1-2. doi:10.1007/s11306-010-0201-3

DOI: 10.1007/s11306-010-0201-3

Impact of Silver(I) on the Metabolism of Shewanella oneidensis (Journal article)

Wang, H., Law, N., Pearson, G., van Dongen, B. E., Jarvis, R. M., Goodacre, R., & Lloyd, J. R. (2010). Impact of Silver(I) on the Metabolism of Shewanella oneidensis. JOURNAL OF BACTERIOLOGY, 192(4), 1143-1150. doi:10.1128/JB.01277-09

DOI: 10.1128/JB.01277-09

Metabolic acclimation to hypoxia revealed by metabolite gradients in melon fruit (Journal article)

Biais, B., Beauvoit, B., Allwood, J. W., Deborde, C., Maucourt, M., Goodacre, R., . . . Moing, A. (2010). Metabolic acclimation to hypoxia revealed by metabolite gradients in melon fruit. JOURNAL OF PLANT PHYSIOLOGY, 167(3), 242-245. doi:10.1016/j.jplph.2009.08.010

DOI: 10.1016/j.jplph.2009.08.010

An Introduction to Liquid Chromatography-Mass Spectrometry Instrumentation Applied in Plant Metabolomic Analyses (Journal article)

Allwood, J. W., & Goodacre, R. (2010). An Introduction to Liquid Chromatography-Mass Spectrometry Instrumentation Applied in Plant Metabolomic Analyses. PHYTOCHEMICAL ANALYSIS, 21(1), 33-47. doi:10.1002/pca.1187

DOI: 10.1002/pca.1187

Assessment of adaptive focused acoustics versus manual vortex/freeze-thaw for intracellular metabolite extraction from Streptomyces lividans producing recombinant proteins using GC-MS and multi-block principal component analysis (Journal article)

Kassama, Y., Xu, Y., Dunn, W. B., Geukens, N., Anne, J., & Goodacre, R. (2010). Assessment of adaptive focused acoustics versus manual vortex/freeze-thaw for intracellular metabolite extraction from Streptomyces lividans producing recombinant proteins using GC-MS and multi-block principal component analysis. ANALYST, 135(5), 934-942. doi:10.1039/b918163f

DOI: 10.1039/b918163f

Biological Methods for Metabolic Research (Chapter)

Cebrián, A., Menchén, L., Sánchez-López, E., Casado-Vela, J., Díaz-Moralli, S., Cascante, M., . . . Lacal, J. C. (n.d.). Biological Methods for Metabolic Research. In Methodologies for Metabolomics (pp. 54-76). Cambridge University Press. doi:10.1017/cbo9780511996634.004

DOI: 10.1017/cbo9780511996634.004

Combining metabolic fingerprinting and footprinting to understand the phenotypic response of HPV16 E6 expressing cervical carcinoma cells exposed to the HIV anti-viral drug lopinavir (Journal article)

Kim, D. -H., Jarvis, R. M., Xu, Y., Oliver, A. W., Allwood, J. W., Hampson, L., . . . Goodacre, R. (2010). Combining metabolic fingerprinting and footprinting to understand the phenotypic response of HPV16 E6 expressing cervical carcinoma cells exposed to the HIV anti-viral drug lopinavir. ANALYST, 135(6), 1235-1244. doi:10.1039/b923046g

DOI: 10.1039/b923046g

Fourier transform infrared spectroscopy and multivariate analysis for the detection and quantification of different milk species (Journal article)

Nicolaou, N., Xu, Y., & Goodacre, R. (2010). Fourier transform infrared spectroscopy and multivariate analysis for the detection and quantification of different milk species. JOURNAL OF DAIRY SCIENCE, 93(12), 5651-5660. doi:10.3168/jds.2010-3619

DOI: 10.3168/jds.2010-3619

Non-invasive metabolomic analysis of breath using differential mobility spectrometry in patients with chronic obstructive pulmonary disease and healthy smokers (Journal article)

Basanta, M., Jarvis, R. M., Xu, Y., Blackburn, G., Tal-Singer, R., Woodcock, A., . . . Fowler, S. J. (2010). Non-invasive metabolomic analysis of breath using differential mobility spectrometry in patients with chronic obstructive pulmonary disease and healthy smokers. ANALYST, 135(2), 315-320. doi:10.1039/b916374c

DOI: 10.1039/b916374c

Shining Light on the Microbial World: The Application of Raman Microspectroscopy (Journal article)

Huang, W. E., Li, M., Jarvis, R. M., Goodacre, R., & Banwart, S. A. (2010). Shining Light on the Microbial World: The Application of Raman Microspectroscopy. ADVANCES IN APPLIED MICROBIOLOGY, VOL 70, 70, 153-186. doi:10.1016/S0065-2164(10)70005-8

DOI: 10.1016/S0065-2164(10)70005-8

2009

Inter-laboratory reproducibility of fast gas chromatography-electron impact-time of flight mass spectrometry (GC-EI-TOF/MS) based plant metabolomics (Journal article)

Allwood, J. W., Erban, A., de Koning, S., Dunn, W. B., Luedemann, A., Lommen, A., . . . Goodacre, R. (2009). Inter-laboratory reproducibility of fast gas chromatography-electron impact-time of flight mass spectrometry (GC-EI-TOF/MS) based plant metabolomics. METABOLOMICS, 5(4), 479-496. doi:10.1007/s11306-009-0169-z

DOI: 10.1007/s11306-009-0169-z

Serum Metabolomics Identifies Novel Signature Metabolites in Very Early Cardiac Ischaemia: First in Human Study (Conference Paper)

Mamas, M., Dunn, W., Broadhurst, D., Chacko, S., Brown, M., El-Omar, M., . . . Neyses, L. (2009). Serum Metabolomics Identifies Novel Signature Metabolites in Very Early Cardiac Ischaemia: First in Human Study. In CIRCULATION Vol. 120 (pp. S892). Retrieved from http://gateway.webofknowledge.com/

Optimizing CHO Cell Culture Conditions (Journal article)

Sellick, C. A., Maqsood, A. R., Croxford, A. S., Dickson, A. J., Goodacre, R., & Stephens, G. M. (2009). Optimizing CHO Cell Culture Conditions. GENETIC ENGINEERING & BIOTECHNOLOGY NEWS, 29(17), 56-57. Retrieved from http://gateway.webofknowledge.com/

Development and Performance of a Gas Chromatography-Time-of-Flight Mass Spectrometry Analysis for Large-Scale Nontargeted Metabolomic Studies of Human Serum (Journal article)

Begley, P., Francis-McIntyre, S., Dunn, W. B., Broadhurst, D. I., Halsall, A., Tseng, A., . . . Consortium, H. U. S. E. R. M. E. T. (2009). Development and Performance of a Gas Chromatography-Time-of-Flight Mass Spectrometry Analysis for Large-Scale Nontargeted Metabolomic Studies of Human Serum. ANALYTICAL CHEMISTRY, 81(16), 7038-7046. doi:10.1021/ac9011599

DOI: 10.1021/ac9011599

Biomarkers of Dietary Energy Restriction in Women at Increased Risk of Breast Cancer (Journal article)

Ong, K. R., Sims, A. H., Harvie, M., Chapman, M., Dunn, W. B., Broadhurst, D., . . . Howell, A. (2009). Biomarkers of Dietary Energy Restriction in Women at Increased Risk of Breast Cancer. CANCER PREVENTION RESEARCH, 2(8), 720-731. doi:10.1158/1940-6207.CAPR-09-0008

DOI: 10.1158/1940-6207.CAPR-09-0008

Quantitative analysis of methyl green using surface-enhanced resonance Raman scattering (Journal article)

Shadi, I. T., Cheung, W., & Goodacre, R. (2009). Quantitative analysis of methyl green using surface-enhanced resonance Raman scattering. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 394(7), 1833-1838. doi:10.1007/s00216-009-2896-4

DOI: 10.1007/s00216-009-2896-4

H-1 NMR, GC-EI-TOFMS, and Data Set Correlation for Fruit Metabolomics: Application to Spatial Metabolite Analysis in Melon (Journal article)

Biais, B., Allwood, J. W., Deborde, C., Xu, Y., Maucourt, M., Beauvoit, B., . . . Moing, A. (2009). H-1 NMR, GC-EI-TOFMS, and Data Set Correlation for Fruit Metabolomics: Application to Spatial Metabolite Analysis in Melon. ANALYTICAL CHEMISTRY, 81(8), 2884-2894. doi:10.1021/ac9001996

DOI: 10.1021/ac9001996

Discrimination of bacteria using pyrolysis-gas chromatography-differential mobility spectrometry (Py-GC-DMS) and chemometrics (Journal article)

Cheung, W., Xu, Y., Thomas, C. L. P., & Goodacre, R. (2009). Discrimination of bacteria using pyrolysis-gas chromatography-differential mobility spectrometry (Py-GC-DMS) and chemometrics. ANALYST, 134(3), 557-563. doi:10.1039/b812666f

DOI: 10.1039/b812666f

Effective Quenching Processes for Physiologically Valid Metabolite Profiling of Suspension Cultured Mammalian Cells (Journal article)

Sellick, C. A., Hansen, R., Maqsood, A. R., Dunn, W. B., Stephens, G. M., Goodacre, R., & Dickson, A. J. (2009). Effective Quenching Processes for Physiologically Valid Metabolite Profiling of Suspension Cultured Mammalian Cells. ANALYTICAL CHEMISTRY, 81(1), 174-183. doi:10.1021/ac8016899

DOI: 10.1021/ac8016899

Explanatory multivariate analysis of ToF-SIMS spectra for the discrimination of bacterial isolates (Journal article)

Vaidyanathan, S., Fletcher, J. S., Jarvis, R. M., Henderson, A., Lockyer, N. P., Goodacre, R., & Vickerman, J. C. (2009). Explanatory multivariate analysis of ToF-SIMS spectra for the discrimination of bacterial isolates. ANALYST, 134(11), 2352-2360. doi:10.1039/b907570d

DOI: 10.1039/b907570d

Imaging mass spectrometry using chemical inkjet printing reveals differential protein expression in human oral squamous cell carcinoma (Journal article)

Patel, S. A., Barnes, A., Loftus, N., Martin, R., Sloan, P., Thakker, N., & Goodacre, R. (2009). Imaging mass spectrometry using chemical inkjet printing reveals differential protein expression in human oral squamous cell carcinoma. ANALYST, 134(2), 301-307. doi:10.1039/b812533c

DOI: 10.1039/b812533c

Mass spectrometry tools and metabolite-specific databases for molecular identification in metabolomics (Journal article)

Brown, M., Dunn, W. B., Dobson, P., Patel, Y., Winder, C. L., Francis-McIntyre, S., . . . Kell, D. B. (2009). Mass spectrometry tools and metabolite-specific databases for molecular identification in metabolomics. ANALYST, 134(7), 1322-1332. doi:10.1039/b901179j

DOI: 10.1039/b901179j

Metabolomic analysis of the interaction between plants and herbivores (Journal article)

Jansen, J. J., Allwood, J. W., Marsden-Edwards, E., van der Putten, W. H., Goodacre, R., & van Dam, N. M. (2009). Metabolomic analysis of the interaction between plants and herbivores. METABOLOMICS, 5(1), 150-161. doi:10.1007/s11306-008-0124-4

DOI: 10.1007/s11306-008-0124-4

2008

Regression analysis for supply chain logged data: A simulated case study on shelf life prediction (Conference Paper)

Xuan-Tien Doan., Kidd, P. T., Goodacre, R., & Grieve, B. D. (2008). Regression analysis for supply chain logged data: A simulated case study on shelf life prediction. In 2008 9th International Conference on Signal Processing. IEEE. doi:10.1109/icosp.2008.4697709

DOI: 10.1109/icosp.2008.4697709

Surface-enhanced Raman scattering from intracellular and extracellular bacterial locations (Journal article)

Jarvis, R. M., Law, N., Shadi, L. T., O'Brien, P., Lloyd, J. R., & Goodacre, R. (2008). Surface-enhanced Raman scattering from intracellular and extracellular bacterial locations. ANALYTICAL CHEMISTRY, 80(17), 6741-6746. doi:10.1021/ac800838v

DOI: 10.1021/ac800838v

Accumulation of ionic liquids in Escherichia coli cells (Journal article)

Cornmell, R. J., Winder, C. L., Tiddy, G. J. T., Goodacre, R., & Stephens, G. (2008). Accumulation of ionic liquids in Escherichia coli cells. GREEN CHEMISTRY, 10(8), 836-841. doi:10.1039/b807214k

DOI: 10.1039/b807214k

Dissecting the mechanisms of environmental stress adaptation: A systems biology approach (Conference Paper)

Cossins, A., Hayward, S., Gossage, S., & Goodacre, R. (2008). Dissecting the mechanisms of environmental stress adaptation: A systems biology approach. In COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY A-MOLECULAR & INTEGRATIVE PHYSIOLOGY Vol. 150 (pp. S43). doi:10.1016/j.cbpa.2008.04.012

DOI: 10.1016/j.cbpa.2008.04.012

Relatedness of medically important strains of Saccharomyces cerevisiae as revealed by phylogenetics and metabolomics (Journal article)

MacKenzie, D. A., Defernez, M., Dunn, W. B., Brown, M., Fuller, L. J., Seco de Herrera, S. R. M., . . . Roberts, I. N. (2008). Relatedness of medically important strains of Saccharomyces cerevisiae as revealed by phylogenetics and metabolomics. YEAST, 25(7), 501-512. doi:10.1002/yea.1601

DOI: 10.1002/yea.1601

Using a biphasic ionic liquid/water reaction system to improve oxygenase-catalysed biotransformation with whole cells (Journal article)

Cornmell, R. J., Winder, C. L., Schuler, S., Goodacre, R., & Stephens, G. (2008). Using a biphasic ionic liquid/water reaction system to improve oxygenase-catalysed biotransformation with whole cells. GREEN CHEMISTRY, 10(6), 685-691. doi:10.1039/b716602h

DOI: 10.1039/b716602h

Characterisation and identification of bacteria using SERS (Journal article)

Jarvis, R. M., & Goodacre, R. (2008). Characterisation and identification of bacteria using SERS. CHEMICAL SOCIETY REVIEWS, 37(5), 931-936. doi:10.1039/b705973f

DOI: 10.1039/b705973f

Chemical and bioanalytical applications of surface enhanced Raman scattering spectroscopy (Journal article)

Graham, D., & Goodacre, R. (2008). Chemical and bioanalytical applications of surface enhanced Raman scattering spectroscopy. CHEMICAL SOCIETY REVIEWS, 37(5), 883-884. doi:10.1039/b804297g

DOI: 10.1039/b804297g

Fingerprint spectrometry methods in Bacillus systematics (Chapter)

Magee, J. T., & Goodacre, R. (2002). Fingerprint spectrometry methods in Bacillus systematics. In Unknown Book (pp. 254-270). doi:10.1002/9780470696743.ch17

DOI: 10.1002/9780470696743.ch17

Global metabolic profiling of Escherichia coli cultures: An evaluation of methods for quenching and extraction of intracellular metabolites (Journal article)

Winder, C. L., Dunn, W. B., Schuler, S., Broadhurst, D., Jarvis, R., Stephens, G. M., & Goodacre, R. (2008). Global metabolic profiling of Escherichia coli cultures: An evaluation of methods for quenching and extraction of intracellular metabolites. ANALYTICAL CHEMISTRY, 80(8), 2939-2948. doi:10.1021/ac7023409

DOI: 10.1021/ac7023409

Subsurface biomolecular imaging of Streptomyces coelicolor using secondary ion mass spectrometry (Journal article)

Vaidyanathan, S., Fletcher, J. S., Goodacre, R., Lockyer, N. P., Micklefield, J., & Vickerman, J. C. (2008). Subsurface biomolecular imaging of Streptomyces coelicolor using secondary ion mass spectrometry. ANALYTICAL CHEMISTRY, 80(6), 1942-1951. doi:10.1021/ac701921e

DOI: 10.1021/ac701921e

Biomarker metabolites capturing the metabolite variance present in a rice plant developmental period (Journal article)

Allwood, J. W., Ellis, D. I., & Goodacre, R. (2008). Biomarker metabolites capturing the metabolite variance present in a rice plant developmental period. PHYSIOLOGIA PLANTARUM, 132(2), 117-135. doi:10.1111/j.1399-3054.2007.01001.x

DOI: 10.1111/j.1399-3054.2007.01001.x

Multiplexed detection of six labelled oligonucleotides using surface enhanced resonance Raman scattering (SERRS) (Journal article)

Faulds, K., Jarvis, R., Smith, W. E., Graham, D., & Goodacre, R. (2008). Multiplexed detection of six labelled oligonucleotides using surface enhanced resonance Raman scattering (SERRS). ANALYST, 133(11), 1505-1512. doi:10.1039/b800506k

DOI: 10.1039/b800506k

Rapid and quantitative detection of the microbial spoilage in milk using Fourier transform infrared spectroscopy and chemometrics (Journal article)

Nicolaou, N., & Goodacre, R. (2008). Rapid and quantitative detection of the microbial spoilage in milk using Fourier transform infrared spectroscopy and chemometrics. ANALYST, 133(10), 1424-1431. doi:10.1039/b804439b

DOI: 10.1039/b804439b

Regression analysis for supply chain logged data: A simulated case study on shelf life prediction (Conference Paper)

Doan, X. -T., Kidd, P. T., Goodacre, R., & Grieve, B. D. (2008). Regression analysis for supply chain logged data: A simulated case study on shelf life prediction. In ICSP: 2008 9TH INTERNATIONAL CONFERENCE ON SIGNAL PROCESSING, VOLS 1-5, PROCEEDINGS (pp. 2714-+). Retrieved from http://gateway.webofknowledge.com/

Spatial metabolic fingerprinting using FT-IR spectroscopy: investigating abiotic stresses on Micrasterias hardyi (Journal article)

Patel, S. A., Currie, F., Thakker, N., & Goodacre, R. (2008). Spatial metabolic fingerprinting using FT-IR spectroscopy: investigating abiotic stresses on Micrasterias hardyi. ANALYST, 133(12), 1707-1713. doi:10.1039/b809441a

DOI: 10.1039/b809441a

Towards quantitatively reproducible substrates for SERS (Journal article)

Jarvis, R. M., Johnson, H. E., Olembe, E., Panneerselvam, A., Malik, M. A., Afzaal, M., . . . Goodacre, R. (2008). Towards quantitatively reproducible substrates for SERS. ANALYST, 133(10), 1449-1452. doi:10.1039/b800340h

DOI: 10.1039/b800340h

2007

Comparison of five xylan synthesis mutants reveals new insight into the mechanisms of xylan synthesis (Journal article)

Brown, D. M., Goubet, F., Vicky, W. W. A., Goodacre, R., Stephens, E., Dupree, P., & Turner, S. R. (2007). Comparison of five xylan synthesis mutants reveals new insight into the mechanisms of xylan synthesis. PLANT JOURNAL, 52(6), 1154-1168. doi:10.1111/j.1365-313X.2007.03307.x

DOI: 10.1111/j.1365-313X.2007.03307.x

From phenotype to genotype: whole tissue profiling for plant breeding (Journal article)

Goodacre, R., Roberts, L., Ellis, D. I., Thorogood, D., Reader, S. M., Ougham, H., & King, I. (2007). From phenotype to genotype: whole tissue profiling for plant breeding. METABOLOMICS, 3(4), 489-501. doi:10.1007/s11306-007-0062-6

DOI: 10.1007/s11306-007-0062-6

Proposed minimum reporting standards for chemical analysis (Journal article)

Sumner, L. W., Amberg, A., Barrett, D., Beale, M. H., Beger, R., Daykin, C. A., . . . Viant, M. R. (2007). Proposed minimum reporting standards for chemical analysis. METABOLOMICS, 3(3), 211-221. doi:10.1007/s11306-007-0082-2

DOI: 10.1007/s11306-007-0082-2

Proposed minimum reporting standards for data analysis in metabolomics (Journal article)

Goodacre, R., Broadhurst, D., Smilde, A. K., Kristal, B. S., Baker, J. D., Beger, R., . . . Wulfert, F. (2007). Proposed minimum reporting standards for data analysis in metabolomics. METABOLOMICS, 3(3), 231-241. doi:10.1007/s11306-007-0081-3

DOI: 10.1007/s11306-007-0081-3

Metabolic fingerprinting as a diagnostic tool (Journal article)

Ellis, D. I., Dunn, W. B., Griffin, J. L., Allwood, J. W., & Goodacre, R. (2007). Metabolic fingerprinting as a diagnostic tool. PHARMACOGENOMICS, 8(9), 1243-1266. doi:10.2217/14622416.8.9.1243

DOI: 10.2217/14622416.8.9.1243

The metabolomics standards initiative (MSI) (Journal article)

Fiehn, O., Robertson, D., Griffin, J., van der Werf, M., Nikolau, B., Morrison, N., . . . Sansone, S. -A. (2007). The metabolomics standards initiative (MSI). METABOLOMICS, 3(3), 175-178. doi:10.1007/s11306-007-0070-6

DOI: 10.1007/s11306-007-0070-6

Metabolic footprinting as a tool for discriminating between brewing yeasts (Journal article)

Pope, G. A., MacKenzie, D. A., Defemez, M., Aroso, M. A. M. M., Fuller, L. J., Mellon, F. A., . . . Roberts, I. N. (2007). Metabolic footprinting as a tool for discriminating between brewing yeasts. YEAST, 24(8), 667-679. doi:10.1002/yea.1499

DOI: 10.1002/yea.1499

The metabolomics standards initiative (Journal article)

Sansone, S. -A., Fan, T., Goodacre, R., Griffin, J. L., Hardy, N. W., Kaddurah-Daouk, R., . . . Fiehn, O. (2007). The metabolomics standards initiative. NATURE BIOTECHNOLOGY, 25(8), 844-848. doi:10.1038/nbt0807-846b

DOI: 10.1038/nbt0807-846b

Laser desorption/ionization mass spectrometry on porous silicon for metabolome analyses: influence of surface oxidation (Journal article)

Vaidyanathan, S., Jones, D., Ellis, J., Jenkins, T., Chong, C., Anderson, M., & Goodacre, R. (2007). Laser desorption/ionization mass spectrometry on porous silicon for metabolome analyses: influence of surface oxidation. RAPID COMMUNICATIONS IN MASS SPECTROMETRY, 21(13), 2157-2166. doi:10.1002/rcm.3078

DOI: 10.1002/rcm.3078

Quantitative detection of metabolites using matrix-assisted laser desorption/ionization mass spectrometry with 9-aminoacridine as the matrix (Journal article)

Vaidyanathan, S., & Goodacre, R. (2007). Quantitative detection of metabolites using matrix-assisted laser desorption/ionization mass spectrometry with 9-aminoacridine as the matrix. RAPID COMMUNICATIONS IN MASS SPECTROMETRY, 21(13), 2072-2078. doi:10.1002/rcm.3063

DOI: 10.1002/rcm.3063

Rapid methods (Chapter)

Rapid methods (2007). Wageningen Academic Publishers. doi:10.3920/978-90-8686-606-9

DOI: 10.3920/978-90-8686-606-9

Metabolomics of a superorganism (Conference Paper)

Goodacre, R. (2007). Metabolomics of a superorganism. In JOURNAL OF NUTRITION Vol. 137 (pp. 259S-266S). Retrieved from http://gateway.webofknowledge.com/

Predicting human embryo viability: the road to non-invasive analysis of the secretome using metabolic footprinting (Journal article)

Brison, D. R., Hollywood, K., Arnesen, R., & Goodacre, R. (2007). Predicting human embryo viability: the road to non-invasive analysis of the secretome using metabolic footprinting. REPRODUCTIVE BIOMEDICINE ONLINE, 15(3), 296-302. doi:10.1016/S1472-6483(10)60342-2

DOI: 10.1016/S1472-6483(10)60342-2

Quantification of casein phosphorylation with conformational interpretation using Raman spectroscopy (Journal article)

Jarvis, R. M., Blanch, E. W., Golovanov, A. P., Screen, J., & Goodacre, R. (2007). Quantification of casein phosphorylation with conformational interpretation using Raman spectroscopy. ANALYST, 132(10), 1053-1060. doi:10.1039/b702944f

DOI: 10.1039/b702944f

2006

Rapid characterization of microbial biodegradation pathways by FT-IR spectroscopy (Journal article)

Huang, W. E., Hopper, D., Goodacre, R., Beckmann, M., Singer, A., & Draper, J. (2006). Rapid characterization of microbial biodegradation pathways by FT-IR spectroscopy. JOURNAL OF MICROBIOLOGICAL METHODS, 67(2), 273-280. doi:10.1016/j.mimet.2006.04.009

DOI: 10.1016/j.mimet.2006.04.009

PYCHEM: a multivariate analysis package for python (Journal article)

Jarvis, R. M., Broadhurst, D., Johnson, H., O'Boyle, N. M., & Goodacre, R. (2006). PYCHEM: a multivariate analysis package for python. BIOINFORMATICS, 22(20), 2565-2566. doi:10.1093/bioinformatics/btl416

DOI: 10.1093/bioinformatics/btl416

Surface-enhanced Raman scattering for the rapid discrimination of bacteria (Journal article)

Jarvis, R. M., Brooker, A., & Goodacre, R. (2006). Surface-enhanced Raman scattering for the rapid discrimination of bacteria. FARADAY DISCUSSIONS, 132, 281-292. doi:10.1039/b506413a

DOI: 10.1039/b506413a

Metabolic fingerprints of Mycobacterium bovis cluster with molecular type: implications for genotype-phenotype links (Journal article)

Winder, C. L., Gordon, S. V., Dale, J., Hewinson, R. G., & Goodacre, R. (2006). Metabolic fingerprints of Mycobacterium bovis cluster with molecular type: implications for genotype-phenotype links. MICROBIOLOGY-SGM, 152, 2757-2765. doi:10.1099/mic.0.28986-0

DOI: 10.1099/mic.0.28986-0

Metabolic fingerprints of Mycobacterium bovis cluster with molecular type: implications for genotype-phenotype links. (Journal article)

Winder, C. L., Gordon, S. V., Dale, J., Hewinson, R. G., & Goodacre, R. (2006). Metabolic fingerprints of Mycobacterium bovis cluster with molecular type: implications for genotype-phenotype links.. Microbiology (Reading, England), 152(Pt 9), 2757-2765. doi:10.1099/mic.0.28986-0

DOI: 10.1099/mic.0.28986-0

Metabolomics: Current technologies and future trends (Journal article)

Hollywood, K., Brison, D. R., & Goodacre, R. (2006). Metabolomics: Current technologies and future trends. PROTEOMICS, 6(17), 4716-4723. doi:10.1002/pmic.200600106

DOI: 10.1002/pmic.200600106

Using metabolic fingerprinting of plants for evaluating nitrogen deposition impacts on the landscape level (Journal article)

Gidman, E. A., Stevens, C. J., Goodacre, R., Broadhurst, D., Emmett, B., & Gwynn-Jones, D. (2006). Using metabolic fingerprinting of plants for evaluating nitrogen deposition impacts on the landscape level. GLOBAL CHANGE BIOLOGY, 12(8), 1460-1465. doi:10.1111/j.1365-2486.2006.01190.x

DOI: 10.1111/j.1365-2486.2006.01190.x

Rapid discrimination of the causal agents of urinary tract infection using ToF-SIMS with chemometric cluster analysis (Conference Paper)

Fletcher, J. S., Henderson, A., Jarvis, R. M., Lockyer, N. P., Vickerman, J. C., & Goodacre, R. (2006). Rapid discrimination of the causal agents of urinary tract infection using ToF-SIMS with chemometric cluster analysis. In APPLIED SURFACE SCIENCE Vol. 252 (pp. 6869-6874). doi:10.1016/j.apsusc.2006.02.153

DOI: 10.1016/j.apsusc.2006.02.153

ToF-SIMS studies of Bacillus using multivariate analysis with possible identification and taxonomic applications (Conference Paper)

Thompson, C. E., Ellis, J., Fletcher, J. S., Goodacre, R., Henderson, A., Lockyer, N. P., & Vickerman, J. C. (2006). ToF-SIMS studies of Bacillus using multivariate analysis with possible identification and taxonomic applications. In APPLIED SURFACE SCIENCE Vol. 252 (pp. 6719-6722). doi:10.1016/j.apsusc.2006.02.237

DOI: 10.1016/j.apsusc.2006.02.237

Rapid analysis of microbiological systems using SERS (Journal article)

Jarvis, R., Clarke, S., & Goodacre, R. (2006). Rapid analysis of microbiological systems using SERS. SURFACE-ENHANCED RAMAN SCATTERING: PHYSICS AND APPLICATIONS, 103, 397-408. Retrieved from http://gateway.webofknowledge.com/

Metabolomic approaches reveal that phosphatidic and phosphatidyl glycerol phospholipids are major discriminatory non-polar metabolites in responses by Brachypodium distachyon to challenge by Magnaporthe grisea (Journal article)

Allwood, J. W., Ellis, D. I., Heald, J. K., Goodacre, R., & Mur, L. A. J. (2006). Metabolomic approaches reveal that phosphatidic and phosphatidyl glycerol phospholipids are major discriminatory non-polar metabolites in responses by Brachypodium distachyon to challenge by Magnaporthe grisea. PLANT JOURNAL, 46(3), 351-368. doi:10.1111/j.1365-313X.2006.02692.x

DOI: 10.1111/j.1365-313X.2006.02692.x

Matrix-suppressed laser desorption/ionisation mass spectrometry and its suitability for metabolome analyses (Journal article)

Vaidyanathan, S., Gaskell, S., & Goodacre, R. (2006). Matrix-suppressed laser desorption/ionisation mass spectrometry and its suitability for metabolome analyses. RAPID COMMUNICATIONS IN MASS SPECTROMETRY, 20(8), 1192-1198. doi:10.1002/rcm.2434

DOI: 10.1002/rcm.2434

Metabonomic evaluation of idiosyncrasy-like liver injury in rats cotreated with ranitidine and lipopolysaccharide (Journal article)

Maddox, J. F., Luyendyk, J. P., Cosma, G. N., Breau, A. P., Bible, R. H., Harrigan, G. G., . . . Roth, R. A. (2006). Metabonomic evaluation of idiosyncrasy-like liver injury in rats cotreated with ranitidine and lipopolysaccharide. TOXICOLOGY AND APPLIED PHARMACOLOGY, 212(1), 35-44. doi:10.1016/j.taap.2005.06.021

DOI: 10.1016/j.taap.2005.06.021

Metabonomic evaluation of idiosyncrasy-like liver injury in rats cotreated with ranitidine and lipopolysaccharide. (Journal article)

Maddox, J. F., Luyendyk, J. P., Cosma, G. N., Breau, A. P., Bible, R. H., Harrigan, G. G., . . . Roth, R. A. (2006). Metabonomic evaluation of idiosyncrasy-like liver injury in rats cotreated with ranitidine and lipopolysaccharide.. Toxicology and applied pharmacology, 212(1), 35-44. doi:10.1016/j.taap.2005.06.021

DOI: 10.1016/j.taap.2005.06.021

The characterisation of Arabidopsis secondary cell wall synthesis using microarrays and metabolic fingerprinting (Conference Paper)

Brown, D., Turner, S., Zeef, L., Ellis, J., & Goodacre, R. (2006). The characterisation of Arabidopsis secondary cell wall synthesis using microarrays and metabolic fingerprinting. In COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY A-MOLECULAR & INTEGRATIVE PHYSIOLOGY Vol. 143 (pp. S138-S139). Retrieved from http://gateway.webofknowledge.com/

The use of chemical profiling for monitoring metabolic changes in artificial soil slurries caused by horizontal gene transfer (Journal article)

Huang, W. E., Goodacre, R., Elliott, G. N., Beckmann, M., Worgan, H., Bailey, M. J., . . . Draper, J. (2005). The use of chemical profiling for monitoring metabolic changes in artificial soil slurries caused by horizontal gene transfer. METABOLOMICS, 1(4), 305-315. doi:10.1007/s11306-005-0011-1

DOI: 10.1007/s11306-005-0011-1

The rapid differentiation of Streptomyces isolates using Fourier transform infrared spectroscopy (Journal article)

Zhao, H. J., Parry, R. L., Ellis, D. I., Griffith, G. W., & Goodacre, R. (2006). The rapid differentiation of Streptomyces isolates using Fourier transform infrared spectroscopy. VIBRATIONAL SPECTROSCOPY, 40(2), 213-218. doi:10.1016/j.vibspec.2005.09.006

DOI: 10.1016/j.vibspec.2005.09.006

Direct infusion electrospray ionization mass spectra of crude cell extracts for microbial characterizations: influence of solvent conditions on the detection of proteins (Journal article)

Vaidyanathan, S., O'Hagan, S., & Goodacre, R. (2006). Direct infusion electrospray ionization mass spectra of crude cell extracts for microbial characterizations: influence of solvent conditions on the detection of proteins. RAPID COMMUNICATIONS IN MASS SPECTROMETRY, 20(1), 21-30. doi:10.1002/rcm.2263

DOI: 10.1002/rcm.2263

An improved fluorescent amplified fragment length polymorphism method for typing Mycobacterium tuberculosis (Journal article)

Kassama, Y., Shemko, M., Shetty, N., Fang, Z., MacIntire, G., Gant, V., . . . Goodacre, R. (2006). An improved fluorescent amplified fragment length polymorphism method for typing Mycobacterium tuberculosis. JOURNAL OF CLINICAL MICROBIOLOGY, 44(1), 288-289. doi:10.1128/JCM.44.1.288-289.2006

DOI: 10.1128/JCM.44.1.288-289.2006

Differentiation of peats used in the preparation of malt for Scotch whisky production using Fourier transform infrared spectroscopy (Journal article)

Harrison, B., Ellis, J., Broadhurst, D., Reid, K., Goodacre, R., & Priest, F. G. (2006). Differentiation of peats used in the preparation of malt for Scotch whisky production using Fourier transform infrared spectroscopy. JOURNAL OF THE INSTITUTE OF BREWING, 112(4), 333-339. doi:10.1002/j.2050-0416.2006.tb00739.x

DOI: 10.1002/j.2050-0416.2006.tb00739.x

Metabolic fingerprinting in disease diagnosis: biomedical applications of infrared and Raman spectroscopy (Journal article)

Ellis, D. I., & Goodacre, R. (2006). Metabolic fingerprinting in disease diagnosis: biomedical applications of infrared and Raman spectroscopy. ANALYST, 131(8), 875-885. doi:10.1039/b602376m

DOI: 10.1039/b602376m

Quantitative detection and identification methods for microbial spoilage (Chapter)

Ellis, D. I., & Goodacre, R. (2006). Quantitative detection and identification methods for microbial spoilage. In Food Spoilage Microorganisms (pp. 3-27). Elsevier. doi:10.1533/9781845691417.1.3

DOI: 10.1533/9781845691417.1.3

2005

Metabolomics shows the way to new discoveries. (Conference Paper)

Goodacre, R. (2005). Metabolomics shows the way to new discoveries.. In Genome biology Vol. 6 (pp. 354). doi:10.1186/gb-2005-6-11-354

DOI: 10.1186/gb-2005-6-11-354

Discrimination and Identification of Microorganisms by Pyrolysis Mass Spectrometry: From Burning Ambitions to Cooling Embers-A Historical Perspective (Chapter)

Timmins, É., & Goodacre, R. (n.d.). Discrimination and Identification of Microorganisms by Pyrolysis Mass Spectrometry: From Burning Ambitions to Cooling Embers-A Historical Perspective. In Identification of Microorganisms by Mass Spectrometry (pp. 319-343). John Wiley & Sons, Inc.. doi:10.1002/0471748641.ch15

DOI: 10.1002/0471748641.ch15

High-Throughput Microbial Characterizations Using Electrospray Ionization Mass Spectrometry and Its Role in Functional Genomics (Chapter)

Vaidyanathan, S., & Goodacre, R. (n.d.). High-Throughput Microbial Characterizations Using Electrospray Ionization Mass Spectrometry and Its Role in Functional Genomics. In Identification of Microorganisms by Mass Spectrometry (pp. 229-256). John Wiley & Sons, Inc.. doi:10.1002/0471748641.ch11

DOI: 10.1002/0471748641.ch11

Identification of novel genes in Arabidopsis involved in secondary cell wall formation using expression profiling and reverse genetics (Journal article)

Brown, D. M., Zeef, L. A. H., Ellis, J., Goodacre, R., & Turner, S. R. (2005). Identification of novel genes in Arabidopsis involved in secondary cell wall formation using expression profiling and reverse genetics. PLANT CELL, 17(8), 2281-2295. doi:10.1105/tpc.105.031542

DOI: 10.1105/tpc.105.031542

Introduction (Book)

Vaidyanathan, S., Harrigan, G. G., & Goodacre, R. (n.d.). Introduction. Springer-Verlag. doi:10.1007/0-387-25240-1_1

DOI: 10.1007/0-387-25240-1_1

Metabolome analyses: Strategies for systems biology (Book)

Vaidyanathan, S., Harrigan, G. G., & Goodacre, R. (2005). Metabolome analyses: Strategies for systems biology. doi:10.1007/0-387-25240-1

DOI: 10.1007/0-387-25240-1

Biomarker discovery using metabolomics and explanatory machine learning. (Conference Paper)

Goodacre, R. (2005). Biomarker discovery using metabolomics and explanatory machine learning.. In JOURNAL OF MEDICAL GENETICS Vol. 42 (pp. S16). Retrieved from http://gateway.webofknowledge.com/

A laser desorption ionisation mass spectrometry approach for high throughput metabolomics (Journal article)

Vaidyanathan, S., Jones, D., Broadhurst, D. I., Ellis, J., Jenkins, T., Dunn, W. B., . . . Goodacre, R. (2005). A laser desorption ionisation mass spectrometry approach for high throughput metabolomics. METABOLOMICS, 1(3), 243-250. doi:10.1007/s11306-005-0007-x

DOI: 10.1007/s11306-005-0007-x

Metabolic fingerprinting for bio-indication of nitrogen responses in Calluna vulgaris heath communities (Journal article)

Gidman, E. A., Goodacre, R., Emmett, B., Wilson, D. B., Carroll, J. A., Caporn, S. J. M., . . . Gwynn-Jones, D. (2005). Metabolic fingerprinting for bio-indication of nitrogen responses in Calluna vulgaris heath communities. METABOLOMICS, 1(3), 279-285. doi:10.1007/s11306-005-0004-0

DOI: 10.1007/s11306-005-0004-0

Monitoring the mode of action of antibiotics using Raman spectroscopy: Investigating subinhibitory effects of amikacin on Pseudomonas aeruginosa (Journal article)

Lopez-Diez, E. C., Winder, C. L., Ashton, L., Currie, F., & Goodacre, R. (2005). Monitoring the mode of action of antibiotics using Raman spectroscopy: Investigating subinhibitory effects of amikacin on Pseudomonas aeruginosa. ANALYTICAL CHEMISTRY, 77(9), 2901-2906. doi:10.1021/ac048147m

DOI: 10.1021/ac048147m

Genetic algorithm optimization for pre-processing and variable selection of spectroscopic data (Journal article)

Jarvis, R. M., & Goodacre, R. (2005). Genetic algorithm optimization for pre-processing and variable selection of spectroscopic data. BIOINFORMATICS, 21(7), 860-868. doi:10.1093/bioinformatics/bti102

DOI: 10.1093/bioinformatics/bti102

Electrospray-ionization mass spectrometry of protein mixtures: Influence of instrumental settings and proteomic implications. (Conference Paper)

Vaidyanathan, S., Kell, D. B., & Goodacre, R. (2005). Electrospray-ionization mass spectrometry of protein mixtures: Influence of instrumental settings and proteomic implications.. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 229 (pp. U185). Retrieved from http://gateway.webofknowledge.com/

Metabolomic investigations using laser desorption ionisation mass spectrometry on porous silicon (Conference Paper)

Vaidyanathan, S., Jones, D., Jenkins, T., Kell, D. B., & Goodacre, R. (2005). Metabolomic investigations using laser desorption ionisation mass spectrometry on porous silicon. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 229 (pp. U245). Retrieved from http://gateway.webofknowledge.com/

A metabolome pipeline: from concept to data to knowledge (Journal article)

Brown, M., Dunn, W. B., Ellis, D. I., Goodacre, R., Handl, J., Knowles, J. D., . . . Kell, D. B. (2005). A metabolome pipeline: from concept to data to knowledge. METABOLOMICS, 1(1), 39-51. doi:10.1007/s11306-005-1106-4

DOI: 10.1007/s11306-005-1106-4

Metabolomics - the way forward (Journal article)

Goodacre, R. (2005). Metabolomics - the way forward. METABOLOMICS, 1(1), 1-2. doi:10.1007/s11306-005-1111-7

DOI: 10.1007/s11306-005-1111-7

Making sense of the metabolome using evolutionary computation: seeing the wood with the trees (Conference Paper)

Goodacre, R. (2005). Making sense of the metabolome using evolutionary computation: seeing the wood with the trees. In JOURNAL OF EXPERIMENTAL BOTANY Vol. 56 (pp. 245-254). doi:10.1093/jxb/eri043

DOI: 10.1093/jxb/eri043

Rapid identification of closely related muscle foods by vibrational spectroscopy and machine learning (Journal article)

Ellis, D. I., Broadhurst, D., Clarke, S. J., & Goodacre, R. (2005). Rapid identification of closely related muscle foods by vibrational spectroscopy and machine learning. ANALYST, 130(12), 1648-1654. doi:10.1039/b511484e

DOI: 10.1039/b511484e

Rapid monitoring of antibiotics using Raman and surface enhanced Raman spectroscopy (Journal article)

Clarke, S. J., Littleford, R. E., Smith, W. E., & Goodacre, R. (2005). Rapid monitoring of antibiotics using Raman and surface enhanced Raman spectroscopy. ANALYST, 130(7), 1019-1026. doi:10.1039/b502540k

DOI: 10.1039/b502540k

Understanding the behaviour of pathogenic cells: proteome and metabolome analyses (Chapter)

Vaidyanathan, S., & Goodacre, R. (2005). Understanding the behaviour of pathogenic cells: proteome and metabolome analyses. In Understanding Pathogen Behaviour (pp. 3-52). Elsevier. doi:10.1533/9781845690229.1.3

DOI: 10.1533/9781845690229.1.3

2004

A proposed framework for the description of plant metabolomics experiments and their results (Journal article)

Jenkins, H., Hardy, N., Beckmann, M., Draper, J., Smith, A. R., Taylor, J., . . . Kell, D. B. (2004). A proposed framework for the description of plant metabolomics experiments and their results. NATURE BIOTECHNOLOGY, 22(12), 1601-1606. doi:10.1038/nbt1041

DOI: 10.1038/nbt1041

Applying Metabolic Fingerprinting to Ecology: The Use of Fourier-Transform Infrared Spectroscopy for the Rapid Screening of Plant Responses to N Deposition (Journal article)

Gidman, E., Goodacre, R., Emmett, B., Sheppard, L. J., Leith, I. D., & Gwynn-Jones, D. (2004). Applying Metabolic Fingerprinting to Ecology: The Use of Fourier-Transform Infrared Spectroscopy for the Rapid Screening of Plant Responses to N Deposition. Water, Air, & Soil Pollution: Focus, 4(6), 251-258. doi:10.1007/s11267-004-3035-z

DOI: 10.1007/s11267-004-3035-z

Differentiation of Micromonospora isolates from a coastal sediment in wales on the basis of Fourier transform infrared spectroscopy, 16S rRNA sequence analysis, and the amplified fragment length polymorphism technique (Journal article)

Zhao, H. J., Kassama, Y., Young, M., Kell, D. B., & Goodacre, R. (2004). Differentiation of Micromonospora isolates from a coastal sediment in wales on the basis of Fourier transform infrared spectroscopy, 16S rRNA sequence analysis, and the amplified fragment length polymorphism technique. APPLIED AND ENVIRONMENTAL MICROBIOLOGY, 70(11), 6619-6627. doi:10.1128/AEM.70.11.6619-6627.2004

DOI: 10.1128/AEM.70.11.6619-6627.2004

A Structural and Chemical Analyser (SCA) Identification of Bacteria Labelled by Metallic Nanoparticles (Conference Paper)

Brooker, A. D., Jarvis, R. M., Goodacre, R., Bennett, R., Dawe, C. J., Leak, D. J., . . . Hill, M. R. (2004). A Structural and Chemical Analyser (SCA) Identification of Bacteria Labelled by Metallic Nanoparticles. In Microscopy and Microanalysis Vol. 10 (pp. 932-933). Cambridge University Press (CUP). doi:10.1017/s1431927604882886

DOI: 10.1017/s1431927604882886

Enhancing Raman Spectroscopy for the Rapid Characterisation of Microorganisms (Conference Paper)

Goodacre, R., López-Díez, E. C., & Jarvis, R. M. (2004). Enhancing Raman Spectroscopy for the Rapid Characterisation of Microorganisms. In Microscopy and Microanalysis Vol. 10 (pp. 1310-1311). Cambridge University Press (CUP). doi:10.1017/s1431927604883946

DOI: 10.1017/s1431927604883946

Selective detection of proteins in mixtures using electrospray ionization mass spectrometry: Influence of instrumental settings and implications for proteomics (Journal article)

Vaidyanathan, S., Kell, D. B., & Goodacre, R. (2004). Selective detection of proteins in mixtures using electrospray ionization mass spectrometry: Influence of instrumental settings and implications for proteomics. ANALYTICAL CHEMISTRY, 76(17), 5024-5032. doi:10.1021/ac049684+

DOI: 10.1021/ac049684+

Selective detection of proteins in mixtures using electrospray ionization mass spectrometry: influence of instrumental settings and implications for proteomics. (Journal article)

Vaidyanathan, S., Kell, D. B., & Goodacre, R. (2004). Selective detection of proteins in mixtures using electrospray ionization mass spectrometry: influence of instrumental settings and implications for proteomics.. Analytical chemistry, 76(17), 5024-5032. doi:10.1021/ac049684+

DOI: 10.1021/ac049684+

Surface-enhanced Raman spectroscopy for bacterial discrimination utilizing a scanning electron microscope with a Raman spectroscopy interface (Journal article)

Jarvis, R. M., Brooker, A., & Goodacre, R. (2004). Surface-enhanced Raman spectroscopy for bacterial discrimination utilizing a scanning electron microscope with a Raman spectroscopy interface. ANALYTICAL CHEMISTRY, 76(17), 5198-5202. doi:10.1021/ac049663f

DOI: 10.1021/ac049663f

Rapid and quantitative detection of the microbial spoilage of beef by Fourier transform infrared spectroscopy and machine learning (Journal article)

Ellis, D. I., Broadhurst, D., & Goodacre, R. (2004). Rapid and quantitative detection of the microbial spoilage of beef by Fourier transform infrared spectroscopy and machine learning. ANALYTICA CHIMICA ACTA, 514(2), 193-201. doi:10.1016/j.aca.2004.03.060

DOI: 10.1016/j.aca.2004.03.060

Metabolomics by numbers: acquiring and understanding global metabolite data (Journal article)

Goodacre, R., Vaidyanathan, S., Dunn, W. B., Harrigan, G. G., & Kell, D. B. (2004). Metabolomics by numbers: acquiring and understanding global metabolite data. TRENDS IN BIOTECHNOLOGY, 22(5), 245-252. doi:10.1016/j.tibtech.2004.03.007

DOI: 10.1016/j.tibtech.2004.03.007

Ultra-violet resonance Raman spectroscopy for the rapid discrimination of urinary tract infection bacteria (Journal article)

Jarvis, R. M., & Goodacre, R. (2004). Ultra-violet resonance Raman spectroscopy for the rapid discrimination of urinary tract infection bacteria. FEMS MICROBIOLOGY LETTERS, 232(2), 127-132. doi:10.1016/S0378-1097(04)00040-0

DOI: 10.1016/S0378-1097(04)00040-0

Metabolic profiling: pathways in discovery. (Journal article)

Goodacre, R. (2004). Metabolic profiling: pathways in discovery.. Drug discovery today, 9(6), 260-261. doi:10.1016/s1359-6446(04)03027-2

DOI: 10.1016/s1359-6446(04)03027-2

The rapid identification of Acinetobacter species using Fourier transform infrared spectroscopy (Journal article)

Winder, C. L., Carr, E., Goodacre, R., & Seviour, R. (2004). The rapid identification of Acinetobacter species using Fourier transform infrared spectroscopy. JOURNAL OF APPLIED MICROBIOLOGY, 96(2), 328-339. doi:10.1046/j.1365-2672.2003.02154.x

DOI: 10.1046/j.1365-2672.2003.02154.x

Application of high-throughput Fourier-transform infrared spectroscopy in toxicology studies: contribution to a study on the development of an animal model for idiosyncratic toxicity (Journal article)

Harrigan, G. G., LaPlante, R. H., Cosma, G. N., Cockerell, G., Goodacre, R., Maddox, J. F., . . . Roth, R. A. (2004). Application of high-throughput Fourier-transform infrared spectroscopy in toxicology studies: contribution to a study on the development of an animal model for idiosyncratic toxicity. TOXICOLOGY LETTERS, 146(3), 197-205. doi:10.1016/j.toxlet.2003.09.011

DOI: 10.1016/j.toxlet.2003.09.011

Characterization of microorganisms using UV resonance Raman spectroscopy and chemometrics (Journal article)

Lopez-Diez, E. C., & Goodacre, R. (2004). Characterization of microorganisms using UV resonance Raman spectroscopy and chemometrics. ANALYTICAL CHEMISTRY, 76(3), 585-591. doi:10.1021/ac035110d

DOI: 10.1021/ac035110d

Comparison of diffuse-reflectance absorbance and attenuated total reflectance FT-IR for the discrimination of bacteria (Journal article)

Winder, C. L., & Goodacre, R. (2004). Comparison of diffuse-reflectance absorbance and attenuated total reflectance FT-IR for the discrimination of bacteria. ANALYST, 129(11), 1118-1122. doi:10.1039/b408169b

DOI: 10.1039/b408169b

Discrimination of bacteria using surface-enhanced Raman spectroscopy (Journal article)

Jarvis, R. M., & Goodacre, R. (2004). Discrimination of bacteria using surface-enhanced Raman spectroscopy. ANALYTICAL CHEMISTRY, 76(1), 40-47. doi:10.1021/ac034689c

DOI: 10.1021/ac034689c

Whole-organism fingerprinting of the genus Carnobacterium using Fourier transform infrared spectroscopy (FT-IR) (Journal article)

Lai, S., Goodacre, R., & Manchester, L. N. (2004). Whole-organism fingerprinting of the genus Carnobacterium using Fourier transform infrared spectroscopy (FT-IR). SYSTEMATIC AND APPLIED MICROBIOLOGY, 27(2), 186-191. doi:10.1078/072320204322881808

DOI: 10.1078/072320204322881808

2003

Explanatory optimization of protein mass spectrometry via genetic search (Journal article)

Vaidyanathan, S., Broadhurst, D. I., Kell, D. B., & Goodacre, R. (2003). Explanatory optimization of protein mass spectrometry via genetic search. ANALYTICAL CHEMISTRY, 75(23), 6679-6686. doi:10.1021/ac034669a

DOI: 10.1021/ac034669a

Rapid quantitative assessment of the adulteration of virgin olive oils with hazelnut oils using Raman spectroscopy and chemometrics (Journal article)

Lopez-Diez, E. C., Bianchi, G., & Goodacre, R. (2003). Rapid quantitative assessment of the adulteration of virgin olive oils with hazelnut oils using Raman spectroscopy and chemometrics. JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, 51(21), 6145-6150. doi:10.1021/jf034493d

DOI: 10.1021/jf034493d

Explanatory analysis of spectroscopic data using machine learning of simple, interpretable rules (Conference Paper)

Goodacre, R. (2003). Explanatory analysis of spectroscopic data using machine learning of simple, interpretable rules. In VIBRATIONAL SPECTROSCOPY Vol. 32 (pp. 33-45). doi:10.1016/S0924-2031(03)00045-6

DOI: 10.1016/S0924-2031(03)00045-6

Functional genomics via metabolic footprinting: monitoring metabolite secretion by Escherichia coli tryptophan metabolism mutants using FT-IR and direct injection electrospray mass spectrometry (Journal article)

Kaderbhai, N. N., Broadhurst, D. I., Ellis, D. I., Goodacre, R., & Kell, D. B. (2003). Functional genomics via metabolic footprinting: monitoring metabolite secretion by Escherichia coli tryptophan metabolism mutants using FT-IR and direct injection electrospray mass spectrometry. COMPARATIVE AND FUNCTIONAL GENOMICS, 4(4), 376-391. doi:10.1002/cfg.302

DOI: 10.1002/cfg.302

Metabolite and protein profiling of whole cells using soft-ionization mass spectrometry for rapid microbial characterization. (Conference Paper)

Vaidyanathan, S., & Goodacre, R. (2003). Metabolite and protein profiling of whole cells using soft-ionization mass spectrometry for rapid microbial characterization.. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 225 (pp. U199). Retrieved from http://gateway.webofknowledge.com/

Chemometric discrimination of unfractionated plant extracts analyzed by electrospray mass spectrometry (Journal article)

Goodacre, R., York, E. V., Heald, J. K., & Scott, I. M. (2003). Chemometric discrimination of unfractionated plant extracts analyzed by electrospray mass spectrometry. PHYTOCHEMISTRY, 62(6), 859-863. doi:10.1016/S0031-9422(02)00718-5

DOI: 10.1016/S0031-9422(02)00718-5

Food quality and microbial succession in ageing earthworm casts: standard microbial indices and metabolic fingerprinting (Conference Paper)

Scullion, J., Goodacre, R., Elliott, G., Wei, H., Worgan, H., Gwynn-Jones, D., . . . Draper, J. (2003). Food quality and microbial succession in ageing earthworm casts: standard microbial indices and metabolic fingerprinting. In PEDOBIOLOGIA Vol. 47 (pp. 888-894). doi:10.1078/0031-4056-00276

DOI: 10.1078/0031-4056-00276

Investigating plant-plant interference by metabolic fingerprinting (Journal article)

Gidman, E., Goodacre, R., Emmett, B., Smith, A. R., & Gwynn-Jones, D. (2003). Investigating plant-plant interference by metabolic fingerprinting. PHYTOCHEMISTRY, 63(6), 705-710. doi:10.1016/S0031-9422(03)00288-7

DOI: 10.1016/S0031-9422(03)00288-7

Metabolic fingerprinting of salt-stressed tomatoes (Journal article)

Johnson, H. E., Broadhurst, D., Goodacre, R., & Smith, A. R. (2003). Metabolic fingerprinting of salt-stressed tomatoes. PHYTOCHEMISTRY, 62(6), 919-928. doi:10.1016/S0031-9422(02)00722-7

DOI: 10.1016/S0031-9422(02)00722-7

UV-B radiation induced changes in litter quality affects earthworm growth and cast characteristics as determined by metabolic fingerprinting (Conference Paper)

Gwynn-Jones, D., Huang, W., Easton, G., Goodacre, R., & Scullion, J. (2003). UV-B radiation induced changes in litter quality affects earthworm growth and cast characteristics as determined by metabolic fingerprinting. In PEDOBIOLOGIA Vol. 47 (pp. 784-787). doi:10.1016/S0031-4056(04)70267-X

DOI: 10.1016/S0031-4056(04)70267-X

Use of earthworm casts to validate FT-IR spectroscopy as a 'sentinel' technology for high-throughput monitoring of global changes in microbial ecology (Conference Paper)

Scullion, J., Elliott, G. N., Huang, W. E., Goodacre, R., Worgan, H., Darby, R., . . . Draper, J. (2003). Use of earthworm casts to validate FT-IR spectroscopy as a 'sentinel' technology for high-throughput monitoring of global changes in microbial ecology. In PEDOBIOLOGIA Vol. 47 (pp. 440-446). doi:10.1016/S0031-4056(04)70219-X

DOI: 10.1016/S0031-4056(04)70219-X

2002

Metabolic profiling using direct infusion electrospray ionisation mass spectrometry for the characterisation of olive oils (Journal article)

Goodacre, R., Vaidyanathan, S., Bianchi, G., & Kell, D. B. (2002). Metabolic profiling using direct infusion electrospray ionisation mass spectrometry for the characterisation of olive oils. ANALYST, 127(11), 1457-1462. doi:10.1039/b206037j

DOI: 10.1039/b206037j

Rapid, high-throughput microbial characterization by metabolite and protein profiling of whole cells using soft-ionization mass spectrometry. (Conference Paper)

Vaidyanathan, S., Kell, D. B., & Goodacre, R. (2002). Rapid, high-throughput microbial characterization by metabolite and protein profiling of whole cells using soft-ionization mass spectrometry.. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 224 (pp. U199). Retrieved from http://gateway.webofknowledge.com/

Fluorescent amplified fragment length polymorphism probabilistic database for identification of bacterial isolates from urinary tract infections (Journal article)

Kassama, Y., Rooney, P. J., & Goodacre, R. (2002). Fluorescent amplified fragment length polymorphism probabilistic database for identification of bacterial isolates from urinary tract infections. JOURNAL OF CLINICAL MICROBIOLOGY, 40(8), 2795-2800. doi:10.1128/JCM.40.8.2795-2800.2002

DOI: 10.1128/JCM.40.8.2795-2800.2002

Sample preparation in matrix-assisted laser desorption ionization mass spectrometry of whole bacterial cells and the detection of high mass (> 20 kDa) proteins (Journal article)

Vaidyanathan, S., Winder, C. L., Wade, S. C., Kell, D. B., & Goodacre, R. (2002). Sample preparation in matrix-assisted laser desorption ionization mass spectrometry of whole bacterial cells and the detection of high mass (> 20 kDa) proteins. RAPID COMMUNICATIONS IN MASS SPECTROMETRY, 16(13), 1276-1286. doi:10.1002/rcm.713

DOI: 10.1002/rcm.713

Rapid and quantitative detection of the microbial spoilage of meat by Fourier transform infrared spectroscopy and machine learning (Journal article)

Ellis, D. I., Broadhurst, D., Kell, D. B., Rowland, J. J., & Goodacre, R. (2002). Rapid and quantitative detection of the microbial spoilage of meat by Fourier transform infrared spectroscopy and machine learning. APPLIED AND ENVIRONMENTAL MICROBIOLOGY, 68(6), 2822-2828. doi:10.1128/AEM.68.6.2822-2828.2002

DOI: 10.1128/AEM.68.6.2822-2828.2002

Monitoring of complex industrial bioprocesses for metabolite concentrations using modern spectroscopies and machine learning: Application to gibberellic acid production (Journal article)

McGovern, A. C., Broadhurst, D., Taylor, J., Kaderbhai, N., Winson, M. K., Small, D. A., . . . Goodacre, R. (2002). Monitoring of complex industrial bioprocesses for metabolite concentrations using modern spectroscopies and machine learning: Application to gibberellic acid production. BIOTECHNOLOGY AND BIOENGINEERING, 78(5), 527-538. Retrieved from http://gateway.webofknowledge.com/

Flow-injection electrospray ionization mass spectrometry of crude cell extracts for high-throughput bacterial identification (Journal article)

Vaidyanathan, S., Kell, D. B., & Goodacre, R. (2002). Flow-injection electrospray ionization mass spectrometry of crude cell extracts for high-throughput bacterial identification. JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 13(2), 118-128. doi:10.1016/S1044-0305(01)00339-7

DOI: 10.1016/S1044-0305(01)00339-7

Progress toward the rapid nondestructive assessment of the floral origin of European honey using dispersive Raman spectroscopy (Journal article)

Goodacre, R., Radovic, B. S., & Anklam, E. (2002). Progress toward the rapid nondestructive assessment of the floral origin of European honey using dispersive Raman spectroscopy. APPLIED SPECTROSCOPY, 56(4), 521-527. doi:10.1366/0003702021954980

DOI: 10.1366/0003702021954980

2001

Degeneration of solventogenic Clostridium strains monitored by Fourier transform infrared spectroscopy of bacterial cells (Journal article)

Schuster, K. C., Goodacre, R., Gapes, J. R., & Young, M. (2001). Degeneration of solventogenic Clostridium strains monitored by Fourier transform infrared spectroscopy of bacterial cells. JOURNAL OF INDUSTRIAL MICROBIOLOGY & BIOTECHNOLOGY, 27(5), 314-321. doi:10.1038/sj.jim.7000146

DOI: 10.1038/sj.jim.7000146

Discrimination of aerobic endospore-forming bacteria via electrospray-ionization mass spectrometry of whole cell suspensions (Journal article)

Vaidyanathan, S., Rowland, J. J., Kell, D. B., & Goodacre, R. (2001). Discrimination of aerobic endospore-forming bacteria via electrospray-ionization mass spectrometry of whole cell suspensions. ANALYTICAL CHEMISTRY, 73(17), 4134-4144. doi:10.1021/ac0103524

DOI: 10.1021/ac0103524

Contribution of pyrolysis-mass spectrometry (Py-MS) to authenticity testing of honey (Journal article)

Radovic, B. S., Goodacre, R., & Anklam, E. (2001). Contribution of pyrolysis-mass spectrometry (Py-MS) to authenticity testing of honey. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 60(1), 79-87. doi:10.1016/S0165-2370(00)00163-7

DOI: 10.1016/S0165-2370(00)00163-7

Fourier transform infrared spectroscopy and chemometrics as a tool for the rapid detection of other vegetable fats mixed in cocoa butter (Journal article)

Goodacre, R., & Anklam, E. (2001). Fourier transform infrared spectroscopy and chemometrics as a tool for the rapid detection of other vegetable fats mixed in cocoa butter. JOURNAL OF THE AMERICAN OIL CHEMISTS SOCIETY, 78(10), 993-1000. doi:10.1007/s11746-001-0377-x

DOI: 10.1007/s11746-001-0377-x

Rapid and quantitative detection of the microbial spoilage of muscle foods: current status and future trends (Journal article)

Ellis, D. I., & Goodacre, R. (2001). Rapid and quantitative detection of the microbial spoilage of muscle foods: current status and future trends. TRENDS IN FOOD SCIENCE & TECHNOLOGY, 12(11), 414-+. doi:10.1016/S0924-2244(02)00019-5

DOI: 10.1016/S0924-2244(02)00019-5

2000

Fourier transform infrared spectroscopy of follicular fluids from large and small antral follicles (Journal article)

Thomas, N., Goodacre, R., Timmins, E. M., Gaudoin, M., & Fleming, R. (2000). Fourier transform infrared spectroscopy of follicular fluids from large and small antral follicles. HUMAN REPRODUCTION, 15(8), 1667-1671. doi:10.1093/humrep/15.8.1667

DOI: 10.1093/humrep/15.8.1667

Detection of the dipicolinic acid biomarker in Bacillus spores using Curie-point pyrolysis mass spectrometry and fourier transform infrared spectroscopy (Journal article)

Goodacre, R., Shann, B., Gilbert, R. J., Timmins, E. M., McGovern, A. C., Alsberg, B. K., . . . Logan, N. A. (2000). Detection of the dipicolinic acid biomarker in Bacillus spores using Curie-point pyrolysis mass spectrometry and fourier transform infrared spectroscopy. ANALYTICAL CHEMISTRY, 72(1), 119-127. doi:10.1021/ac990661i

DOI: 10.1021/ac990661i

Intelligent systems for the characterization of microorganisms from hyperspectral data (Conference Paper)

Goodacre, R., Burton, R., Kaderbhai, N., Timmins, E. M., Woodward, A., Rooney, P. J., & Kell, D. B. (2000). Intelligent systems for the characterization of microorganisms from hyperspectral data. In RAPID METHODS FOR ANALYSIS OF BIOLOGICAL MATERIALS IN THE ENVIRONMENT Vol. 30 (pp. 111-136). Retrieved from http://gateway.webofknowledge.com/

Rapid analysis of high-dimensional bioprocesses using multivariate spectroscopies and advanced chemometrics. (Journal article)

Shaw, A. D., Winson, M. K., Woodward, A. M., McGovern, A. C., Davey, H. M., Kaderbhai, N., . . . Rowland, J. J. (2000). Rapid analysis of high-dimensional bioprocesses using multivariate spectroscopies and advanced chemometrics.. Advances in biochemical engineering/biotechnology, 66, 83-113. doi:10.1007/3-540-48773-5_3

DOI: 10.1007/3-540-48773-5_3

1999

Intelligent systems for the characterisation and quantification of microbial systems from advanced analytical techniques (Conference Paper)

Goodacre, R., McGovern, A. C., Timmins, E. M., Winson, M. K., Kaderbhai, N., Broadhurst, D., . . . Kell, D. B. (1999). Intelligent systems for the characterisation and quantification of microbial systems from advanced analytical techniques. In ENVIRONMENTAL MONITORING AND REMEDIATION TECHNOLOGIES II Vol. 3853 (pp. 174-184). doi:10.1117/12.372851

DOI: 10.1117/12.372851

Rapid analysis of the expression of heterologous proteins in Escherichia coli using pyrolysis mass spectrometry and Fourier transform infrared spectroscopy with chemometrics: application to alpha 2-interferon production (Journal article)

McGovern, A. C., Ernill, R., Kara, B. V., Kell, D. B., & Goodacre, R. (1999). Rapid analysis of the expression of heterologous proteins in Escherichia coli using pyrolysis mass spectrometry and Fourier transform infrared spectroscopy with chemometrics: application to alpha 2-interferon production. JOURNAL OF BIOTECHNOLOGY, 72(3), 157-167. doi:10.1016/S0168-1656(99)00128-5

DOI: 10.1016/S0168-1656(99)00128-5

Characterisation of intact microorganisms using electrospray ionisation mass spectrometry (Journal article)

Goodacre, R., Heald, J. K., & Kell, D. B. (1999). Characterisation of intact microorganisms using electrospray ionisation mass spectrometry. FEMS MICROBIOLOGY LETTERS, 176(1), 17-24. doi:10.1016/S0378-1097(99)00212-8

DOI: 10.1016/S0378-1097(99)00212-8

Characterisation of intact microorganisms using electrospray ionisation mass spectrometry (Journal article)

Goodacre, R. (1999). Characterisation of intact microorganisms using electrospray ionisation mass spectrometry. FEMS Microbiology Letters, 176(1), 17-24. doi:10.1016/s0378-1097(99)00212-8

DOI: 10.1016/s0378-1097(99)00212-8

Fourier transform infra-red (FT-IR) spectroscopy of follicular fluids from antral follicles (Conference Paper)

Thomas, N., Goodacre, R., Timmins, E. M., Mitchell, P., Jamieson, M., Yates, R., & Fleming, R. (1999). Fourier transform infra-red (FT-IR) spectroscopy of follicular fluids from antral follicles. In HUMAN REPRODUCTION Vol. 14 (pp. 173-174). doi:10.1093/humrep/14.Suppl_3.173-b

DOI: 10.1093/humrep/14.Suppl_3.173-b

Chemometric analyses with self organising feature maps: a worked example of the analysis of cosmetics using Raman spectroscopy. (Conference Paper)

Goodacre, R., Kaderbhai, N., McGovern, A. C., & Goodacre, E. A. (1999). Chemometric analyses with self organising feature maps: a worked example of the analysis of cosmetics using Raman spectroscopy.. In KOHONEN MAPS (pp. 335-347). doi:10.1016/B978-044450270-4/50027-9

DOI: 10.1016/B978-044450270-4/50027-9

Noninvasive, on-line monitoring of the biotransformation by yeast of glucose to ethanol using dispersive Raman spectroscopy and chemometrics (Journal article)

Shaw, A. D., Kaderbhai, N., Jones, A., Woodward, A. M., Goodacre, R., Rowland, J. J., & Kell, D. B. (1999). Noninvasive, on-line monitoring of the biotransformation by yeast of glucose to ethanol using dispersive Raman spectroscopy and chemometrics. APPLIED SPECTROSCOPY, 53(11), 1419-1428. doi:10.1366/0003702991945777

DOI: 10.1366/0003702991945777

The detection of caffeine in a variety of beverages using Curie-point pyrolysis mass spectrometry and genetic programming (Journal article)

Goodacre, R., & Gilbert, R. J. (1999). The detection of caffeine in a variety of beverages using Curie-point pyrolysis mass spectrometry and genetic programming. ANALYST, 124(7), 1069-1074. doi:10.1039/a901062i

DOI: 10.1039/a901062i

1998

A DRASTIC (Diffuse Reflectance Absorbance Spectroscopy Taking In Chemometrics) approach for the rapid analysis of microbial fermentation products: Quantification of aristeromycin and neplanocin A in Streptomyces citricolor broths. (Conference Paper)

Winson, M. K., Todd, M., Rudd, B. A. M., Jones, A., Alsberg, B. K., Woodward, A. M., . . . Kell, D. B. (1998). A DRASTIC (Diffuse Reflectance Absorbance Spectroscopy Taking In Chemometrics) approach for the rapid analysis of microbial fermentation products: Quantification of aristeromycin and neplanocin A in Streptomyces citricolor broths.. In NEW FRONTIERS IN SCREENING FOR MICROBIAL BIOCATALYSTS Vol. 53 (pp. 185-191). Retrieved from http://gateway.webofknowledge.com/

DRASTIC (Diffuse Reflectance Absorbance Spectroscopy Taking In Chemometrics). A novel, rapid, hyperspectral, FT-IR-based approach to screening for biocatalytic activity and metabolite overproduction (Journal article)

Kell, D. B., Winson, M. K., Goodacre, R., Woodward, A. M., Alsberg, B. K., Jones, A., . . . Rowland, J. J. (1998). DRASTIC (Diffuse Reflectance Absorbance Spectroscopy Taking In Chemometrics). A novel, rapid, hyperspectral, FT-IR-based approach to screening for biocatalytic activity and metabolite overproduction. NEW FRONTIERS IN SCREENING FOR MICROBIAL BIOCATALYSTS, 53, 61-75. Retrieved from http://gateway.webofknowledge.com/

Variable selection in discriminant partial least-squares analysis (Journal article)

Alsberg, B. K., Kell, D. B., & Goodacre, R. (1998). Variable selection in discriminant partial least-squares analysis. ANALYTICAL CHEMISTRY, 70(19), 4126-4133. doi:10.1021/ac980506o

DOI: 10.1021/ac980506o

Differentiation of brewing yeast strains by pyrolysis mass spectrometry and Fourier transform infrared spectroscopy (Journal article)

Timmins, E. M., Quain, D. E., & Goodacre, R. (1998). Differentiation of brewing yeast strains by pyrolysis mass spectrometry and Fourier transform infrared spectroscopy. YEAST, 14(10), 885-893. doi:3.0.CO;2-G">10.1002/(SICI)1097-0061(199807)14:10<885::AID-YEA286>3.0.CO;2-G

DOI: 10.1002/(SICI)1097-0061(199807)14:10<885::AID-YEA286>3.0.CO;2-G

Rapid identification of urinary tract infection bacteria using hyperspectral whole-organism fingerprinting and artificial neural networks (Journal article)

Goodacre, R., Timmins, E. M., Burton, R., Kaderbhai, N., Woodward, A. M., Kell, D. B., & Rooney, P. J. (1998). Rapid identification of urinary tract infection bacteria using hyperspectral whole-organism fingerprinting and artificial neural networks. MICROBIOLOGY-SGM, 144, 1157-1170. doi:10.1099/00221287-144-5-1157

DOI: 10.1099/00221287-144-5-1157

Rapid analysis of microbial systems using vibrational spectroscopy and supervised learning methods: application to the discrimination between methicillin-resistant and methicillin-susceptible Staphylococcus aureus. (Conference Paper)

Goodacre, R., Rooney, P. J., & Kell, D. B. (1998). Rapid analysis of microbial systems using vibrational spectroscopy and supervised learning methods: application to the discrimination between methicillin-resistant and methicillin-susceptible Staphylococcus aureus.. In INFRARED SPECTROSCOPY: NEW TOOL IN MEDICINE, PROCEEDINGS OF Vol. 3257 (pp. 220-229). doi:10.1117/12.306087

DOI: 10.1117/12.306087

The deconvolution of pyrolysis mass spectra using genetic programming: application to the identification of some Eubacterium species (Journal article)

Taylor, J., Goodacre, R., Wade, W. G., Rowland, J. J., & Kell, D. B. (1998). The deconvolution of pyrolysis mass spectra using genetic programming: application to the identification of some Eubacterium species. FEMS MICROBIOLOGY LETTERS, 160(2), 237-246. doi:10.1016/S0378-1097(98)00038-X

DOI: 10.1016/S0378-1097(98)00038-X

The deconvolution of pyrolysis mass spectra using genetic programming: application to the identification of some Eubacterium species (Journal article)

Taylor, J. (1998). The deconvolution of pyrolysis mass spectra using genetic programming: application to the identification of some Eubacterium species. FEMS Microbiology Letters, 160(2), 237-246. doi:10.1016/s0378-1097(98)00038-x

DOI: 10.1016/s0378-1097(98)00038-x

Chemometric analysis of diffuse reflectance-absorbance Fourier transform infrared spectra using rule induction methods: Application to the classification of Eubacterium species (Journal article)

Alsberg, B. K., Wade, W. G., & Goodacre, R. (1998). Chemometric analysis of diffuse reflectance-absorbance Fourier transform infrared spectra using rule induction methods: Application to the classification of Eubacterium species. APPLIED SPECTROSCOPY, 52(6), 823-832. doi:10.1366/0003702981944562

DOI: 10.1366/0003702981944562

Discrimination between methicillin-resistant and methicillin-susceptible Staphylococcus aureus using pyrolysis mass spectrometry and artificial neural networks (Journal article)

Goodacre, R., Rooney, P. J., & Kell, D. B. (1998). Discrimination between methicillin-resistant and methicillin-susceptible Staphylococcus aureus using pyrolysis mass spectrometry and artificial neural networks. JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY, 41(1), 27-34. doi:10.1093/jac/41.1.27

DOI: 10.1093/jac/41.1.27

Rapid differentiation of closely related Candida species and strains by pyrolysis mass spectrometry and Fourier transform-infrared spectroscopy (Journal article)

Timmins, E. M., Howell, S. A., Alsberg, B. K., Noble, W. C., & Goodacre, R. (1998). Rapid differentiation of closely related Candida species and strains by pyrolysis mass spectrometry and Fourier transform-infrared spectroscopy. JOURNAL OF CLINICAL MICROBIOLOGY, 36(2), 367-374. doi:10.1128/JCM.36.2.367-374.1998

DOI: 10.1128/JCM.36.2.367-374.1998

Rheological phenomena occurring during the shearing flow of mayonnaise (Journal article)

Goshawk, J. A., Binding, D. M., Kell, D. B., & Goodacre, R. (1998). Rheological phenomena occurring during the shearing flow of mayonnaise. JOURNAL OF RHEOLOGY, 42(6), 1537-1553. doi:10.1122/1.550967

DOI: 10.1122/1.550967

1997

Genetic programming: A novel method for the quantitative analysis of pyrolysis mass spectral data (Journal article)

Gilbert, R. J., Goodacre, R., Woodward, A. M., & Kell, D. B. (1997). Genetic programming: A novel method for the quantitative analysis of pyrolysis mass spectral data. ANALYTICAL CHEMISTRY, 69(21), 4381-4389. doi:10.1021/ac970460j

DOI: 10.1021/ac970460j

Classification of pyrolysis mass spectra by fuzzy multivariate rule induction-comparison with regression, K-nearest neighbour, neural and decision-tree methods (Conference Paper)

Alsberg, B. K., Goodacre, R., Rowland, J. J., & Kell, D. B. (1997). Classification of pyrolysis mass spectra by fuzzy multivariate rule induction-comparison with regression, K-nearest neighbour, neural and decision-tree methods. In ANALYTICA CHIMICA ACTA Vol. 348 (pp. 389-407). doi:10.1016/S0003-2670(97)00064-0

DOI: 10.1016/S0003-2670(97)00064-0

Diffuse reflectance absorbance spectroscopy taking in chemometrics (DRASTIC). A hyperspectral FT-IR-based approach to rapid screening for metabolite overproduction (Conference Paper)

Winson, M. K., Goodacre, R., Timmins, E. M., Jones, A., Alsberg, B. K., Woodward, A. M., . . . Kell, D. B. (1997). Diffuse reflectance absorbance spectroscopy taking in chemometrics (DRASTIC). A hyperspectral FT-IR-based approach to rapid screening for metabolite overproduction. In ANALYTICA CHIMICA ACTA Vol. 348 (pp. 273-282). doi:10.1016/S0003-2670(97)00237-7

DOI: 10.1016/S0003-2670(97)00237-7

Genetic algorithms as a method for variable selection in multiple linear regression and partial least squares regression, with applications to pyrolysis mass spectrometry (Conference Paper)

Broadhurst, D., Goodacre, R., Jones, A., Rowland, J. J., & Kell, D. B. (1997). Genetic algorithms as a method for variable selection in multiple linear regression and partial least squares regression, with applications to pyrolysis mass spectrometry. In ANALYTICA CHIMICA ACTA Vol. 348 (pp. 71-86). doi:10.1016/S0003-2670(97)00065-2

DOI: 10.1016/S0003-2670(97)00065-2

On mass spectrometer instrument standardization and interlaboratory calibration transfer using neural networks (Conference Paper)

Goodacre, R., Timmins, E. M., Jones, A., Kell, D. B., Maddock, J., Heginbothom, M. L., & Magee, J. T. (1997). On mass spectrometer instrument standardization and interlaboratory calibration transfer using neural networks. In ANALYTICA CHIMICA ACTA Vol. 348 (pp. 511-532). doi:10.1016/S0003-2670(97)00062-7

DOI: 10.1016/S0003-2670(97)00062-7

An epidemiological study of Staphylococcus intermedius strains isolated from dogs, their owners and veterinary surgeons (Journal article)

Goodacre, R., Harvey, R., Howell, S. A., Greenham, L. W., & Noble, W. C. (1997). An epidemiological study of Staphylococcus intermedius strains isolated from dogs, their owners and veterinary surgeons. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 44(1), 49-64. doi:10.1016/S0165-2370(97)00076-4

DOI: 10.1016/S0165-2370(97)00076-4

Determination of the geographical origin of Italian extra virgin olive oil using pyrolysis mass spectrometry and artificial neural networks (Journal article)

Salter, G. J., Lazzari, M., Giansante, L., Goodacre, R., Jones, A., Surricchio, G., . . . Bianchi, G. (1997). Determination of the geographical origin of Italian extra virgin olive oil using pyrolysis mass spectrometry and artificial neural networks. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 40-1, 159-170. doi:10.1016/S0165-2370(96)00975-8

DOI: 10.1016/S0165-2370(96)00975-8

Quantitative analysis of the adulteration of orange juice with sucrose using pyrolysis mass spectrometry and chemometrics (Conference Paper)

Goodacre, R., Hammond, D., & Kell, D. B. (1997). Quantitative analysis of the adulteration of orange juice with sucrose using pyrolysis mass spectrometry and chemometrics. In JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS Vol. 40-1 (pp. 135-158). doi:10.1016/S0165-2370(96)00973-4

DOI: 10.1016/S0165-2370(96)00973-4

Rapid quantitative analysis of binary mixtures of Escherichia coli strains using pyrolysis mass spectrometry with multivariate calibration and artificial neural networks (Journal article)

Timmins, E. M., & Goodacre, R. (1997). Rapid quantitative analysis of binary mixtures of Escherichia coli strains using pyrolysis mass spectrometry with multivariate calibration and artificial neural networks. JOURNAL OF APPLIED MICROBIOLOGY, 83(2), 208-218. doi:10.1046/j.1365-2672.1997.00218.x

DOI: 10.1046/j.1365-2672.1997.00218.x

Use of pyrolysis mass spectrometry with supervised learning for the assessment of the adulteration of milk of different species (Journal article)

Goodacre, R. (1997). Use of pyrolysis mass spectrometry with supervised learning for the assessment of the adulteration of milk of different species. APPLIED SPECTROSCOPY, 51(8), 1144-1153. doi:10.1366/0003702971941665

DOI: 10.1366/0003702971941665

1996

Rapid identification of Streptococcus and Enterococcus species using diffuse reflectance-absorbance Fourier transform infrared spectroscopy and artificial neural networks (Journal article)

Goodacre, R., Timmins, E. M., Rooney, P. J., Rowland, J. J., & Kell, D. B. (1996). Rapid identification of Streptococcus and Enterococcus species using diffuse reflectance-absorbance Fourier transform infrared spectroscopy and artificial neural networks. FEMS MICROBIOLOGY LETTERS, 140(2-3), 233-239. doi:10.1111/j.1574-6968.1996.tb08342.x

DOI: 10.1111/j.1574-6968.1996.tb08342.x

Rapid identification of Streptococcus and Enterococcus species using diffuse reflectance-absorbance Fourier transform infrared spectroscopy and artificial neural networks (Journal article)

Goodacre, R. (1996). Rapid identification of Streptococcus and Enterococcus species using diffuse reflectance-absorbance Fourier transform infrared spectroscopy and artificial neural networks. FEMS Microbiology Letters, 140(2-3), 233-239. doi:10.1016/0378-1097(96)00186-3

DOI: 10.1016/0378-1097(96)00186-3

Rapid identification of Streptococcus and Enterococcus species using diffuse reflectance-absorbance Fourier transform infrared spectroscopy and artificial neural networks. (Journal article)

Goodacre, R., Timmins, E. M., Rooney, P. J., Rowland, J. J., & Kell, D. B. (1996). Rapid identification of Streptococcus and Enterococcus species using diffuse reflectance-absorbance Fourier transform infrared spectroscopy and artificial neural networks.. FEMS microbiology letters, 140(2-3), 233-239. doi:10.1016/0378-1097(96)00186-3

DOI: 10.1016/0378-1097(96)00186-3

Identification and discrimination of oral asaccharolytic Eubacterium spp by pyrolysis mass spectrometry and artificial neural networks (Journal article)

Goodacre, R., Hiom, S. J., Cheeseman, S. L., Murdoch, D., Weightman, A. J., & Wade, W. G. (1996). Identification and discrimination of oral asaccharolytic Eubacterium spp by pyrolysis mass spectrometry and artificial neural networks. CURRENT MICROBIOLOGY, 32(2), 77-84. doi:10.1007/s002849900014

DOI: 10.1007/s002849900014

Pyrolysis mass spectrometry and its applications in biotechnology (Journal article)

Goodacre, R., & Kell, D. B. (1996). Pyrolysis mass spectrometry and its applications in biotechnology. CURRENT OPINION IN BIOTECHNOLOGY, 7(1), 20-28. doi:10.1016/S0958-1669(96)80090-5

DOI: 10.1016/S0958-1669(96)80090-5

Correction of mass spectral drift using artificial neural networks (Journal article)

Goodacre, R., & Kell, D. B. (1996). Correction of mass spectral drift using artificial neural networks. ANALYTICAL CHEMISTRY, 68(2), 271-280. doi:10.1021/ac950671t

DOI: 10.1021/ac950671t

Plant seed classification using pyrolysis mass spectrometry with unsupervised learning: The application of auto-associative and Kohonen artificial neural networks (Journal article)

Goodacre, R., Pygall, J., & Kell, D. B. (1996). Plant seed classification using pyrolysis mass spectrometry with unsupervised learning: The application of auto-associative and Kohonen artificial neural networks. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 34(1), 69-83. doi:10.1016/0169-7439(96)00021-4

DOI: 10.1016/0169-7439(96)00021-4

Quantitative analysis of multivariate data using artificial neural networks: A tutorial review and applications to the deconvolution of pyrolysis mass spectra (Journal article)

Goodacre, R., Neal, M. J., & Kell, D. B. (1996). Quantitative analysis of multivariate data using artificial neural networks: A tutorial review and applications to the deconvolution of pyrolysis mass spectra. ZENTRALBLATT FUR BAKTERIOLOGIE-INTERNATIONAL JOURNAL OF MEDICAL MICROBIOLOGY VIROLOGY PARASITOLOGY AND INFECTIOUS DISEASES, 284(4), 516-539. doi:10.1016/S0934-8840(96)80004-1

DOI: 10.1016/S0934-8840(96)80004-1

Rapid authentication of animal cell lines using pyrolysis mass spectrometry and auto-associative artificial neural networks (Journal article)

Goodacre, R., Rischert, D. J., Evans, P. M., & Kell, D. B. (1996). Rapid authentication of animal cell lines using pyrolysis mass spectrometry and auto-associative artificial neural networks. CYTOTECHNOLOGY, 21(3), 231-241. doi:10.1007/BF00365346

DOI: 10.1007/BF00365346

Sub-species discrimination, using pyrolysis mass spectrometry and self-organising neural networks, of Propionibacterium acnes isolated from normal human skin (Journal article)

Goodacre, R., Howell, S. A., Noble, W. C., & Neal, M. J. (1996). Sub-species discrimination, using pyrolysis mass spectrometry and self-organising neural networks, of Propionibacterium acnes isolated from normal human skin. ZENTRALBLATT FUR BAKTERIOLOGIE-INTERNATIONAL JOURNAL OF MEDICAL MICROBIOLOGY VIROLOGY PARASITOLOGY AND INFECTIOUS DISEASES, 284(4), 501-515. doi:10.1016/S0934-8840(96)80003-X

DOI: 10.1016/S0934-8840(96)80003-X

1995

RAPID AND QUANTITATIVE-ANALYSIS OF METABOLITES IN FERMENTER BROTHS USING PYROLYSIS MASS-SPECTROMETRY WITH SUPERVISED LEARNING - APPLICATION TO THE SCREENING OF PENICILLIUM-CHRYSOGENUM FERMENTATIONS FOR THE OVERPRODUCTION OF PENICILLINS (Journal article)

GOODACRE, R., TREW, S., WRIGLEYJONES, C., SAUNDERS, G., NEAL, M. J., PORTER, N., & KELL, D. B. (1995). RAPID AND QUANTITATIVE-ANALYSIS OF METABOLITES IN FERMENTER BROTHS USING PYROLYSIS MASS-SPECTROMETRY WITH SUPERVISED LEARNING - APPLICATION TO THE SCREENING OF PENICILLIUM-CHRYSOGENUM FERMENTATIONS FOR THE OVERPRODUCTION OF PENICILLINS. ANALYTICA CHIMICA ACTA, 313(1-2), 25-43. doi:10.1016/0003-2670(95)00170-5

DOI: 10.1016/0003-2670(95)00170-5

IDENTIFICATION OF ORAL EUBACTERIUM SPP BY PYROLYSIS MASS-SPECTROMETRY (Conference Paper)

NEAL, M. J., GOODACRE, R., HIOM, S., WEIGHTMAN, A. J., & WADE, W. G. (1995). IDENTIFICATION OF ORAL EUBACTERIUM SPP BY PYROLYSIS MASS-SPECTROMETRY. In JOURNAL OF DENTAL RESEARCH Vol. 74 (pp. 886). Retrieved from http://gateway.webofknowledge.com/

PHENOTYPIC AND GENOTYPIC DIFFERENCES BETWEEN CERTAIN STRAINS OF CLOSTRIDIUM-ACETOBUTYLICUM (Journal article)

WILKINSON, S. R., YOUNG, M., GOODACRE, R., MORRIS, J. G., FARROW, J. A. E., & COLLINS, M. D. (1995). PHENOTYPIC AND GENOTYPIC DIFFERENCES BETWEEN CERTAIN STRAINS OF CLOSTRIDIUM-ACETOBUTYLICUM. FEMS MICROBIOLOGY LETTERS, 125(2-3), 199-204. Retrieved from http://gateway.webofknowledge.com/

Phenotypic and genotypic differences between certain strains of Clostridium acetobutylicum (Journal article)

Wilkinson, S. (1995). Phenotypic and genotypic differences between certain strains of Clostridium acetobutylicum. FEMS Microbiology Letters, 125(2-3), 199-204. doi:10.1016/0378-1097(94)00498-g

DOI: 10.1016/0378-1097(94)00498-g

CHARACTERIZATION OF CARNOBACTERIUM SPECIES BY PYROLYSIS MASS-SPECTROMETRY (Journal article)

MANCHESTER, L. N., TOOLE, A., & GOODACRE, R. (1995). CHARACTERIZATION OF CARNOBACTERIUM SPECIES BY PYROLYSIS MASS-SPECTROMETRY. JOURNAL OF APPLIED BACTERIOLOGY, 78(1), 88-96. doi:10.1111/j.1365-2672.1995.tb01678.x

DOI: 10.1111/j.1365-2672.1995.tb01678.x

1994

RAPID SCREENING FOR METABOLITE OVERPRODUCTION IN FERMENTOR BROTHS, USING PYROLYSIS MASS-SPECTROMETRY WITH MULTIVARIATE CALIBRATION AND ARTIFICIAL NEURAL NETWORKS (Journal article)

GOODACRE, R., TREW, S., WRIGLEYJONES, C., NEAL, M. J., MADDOCK, J., OTTLEY, T. W., . . . KELL, D. B. (1994). RAPID SCREENING FOR METABOLITE OVERPRODUCTION IN FERMENTOR BROTHS, USING PYROLYSIS MASS-SPECTROMETRY WITH MULTIVARIATE CALIBRATION AND ARTIFICIAL NEURAL NETWORKS. BIOTECHNOLOGY AND BIOENGINEERING, 44(10), 1205-1216. doi:10.1002/bit.260441008

DOI: 10.1002/bit.260441008

THE IDENTIFICATION OF BRADYRHIZOBIUM-JAPONICUM STRAINS ISOLATED FROM ITALIAN SOILS (Journal article)

KAY, H. E., COUTINHO, H. L. C., FATTORI, M., MANFIO, G. P., GOODACRE, R., NUTI, M. P., . . . BERINGER, J. E. (1994). THE IDENTIFICATION OF BRADYRHIZOBIUM-JAPONICUM STRAINS ISOLATED FROM ITALIAN SOILS. MICROBIOLOGY-UK, 140, 2333-2339. doi:10.1099/13500872-140-9-2333

DOI: 10.1099/13500872-140-9-2333

RAPID AND QUANTITATIVE-ANALYSIS OF RECOMBINANT PROTEIN EXPRESSION USING PYROLYSIS MASS-SPECTROMETRY AND ARTIFICIAL NEURAL NETWORKS - APPLICATION TO MAMMALIAN CYTOCHROME B(5) IN ESCHERICHIA-COLI (Journal article)

GOODACRE, R., KARIM, A., KADERBHAI, M. A., & KELL, D. B. (1994). RAPID AND QUANTITATIVE-ANALYSIS OF RECOMBINANT PROTEIN EXPRESSION USING PYROLYSIS MASS-SPECTROMETRY AND ARTIFICIAL NEURAL NETWORKS - APPLICATION TO MAMMALIAN CYTOCHROME B(5) IN ESCHERICHIA-COLI. JOURNAL OF BIOTECHNOLOGY, 34(2), 185-193. doi:10.1016/0168-1656(94)90088-4

DOI: 10.1016/0168-1656(94)90088-4

RAPID AND QUANTITATIVE-ANALYSIS OF THE PYROLYSIS MASS-SPECTRA OF COMPLEX BINARY AND TERTIARY MIXTURES USING MULTIVARIATE CALIBRATION AND ARTIFICIAL NEURAL NETWORKS (Journal article)

GOODACRE, R., NEAL, M. J., & KELL, D. B. (1994). RAPID AND QUANTITATIVE-ANALYSIS OF THE PYROLYSIS MASS-SPECTRA OF COMPLEX BINARY AND TERTIARY MIXTURES USING MULTIVARIATE CALIBRATION AND ARTIFICIAL NEURAL NETWORKS. ANALYTICAL CHEMISTRY, 66(7), 1070-1085. doi:10.1021/ac00079a024

DOI: 10.1021/ac00079a024

RAPID IDENTIFICATION OF SPECIES WITHIN THE MYCOBACTERIUM-TUBERCULOSIS COMPLEX BY ARTIFICIAL NEURAL-NETWORK ANALYSIS OF PYROLYSIS MASS-SPECTRA (Journal article)

FREEMAN, R., GOODACRE, R., SISSON, P. R., MAGEE, J. G., WARD, A. C., & LIGHTFOOT, N. F. (1994). RAPID IDENTIFICATION OF SPECIES WITHIN THE MYCOBACTERIUM-TUBERCULOSIS COMPLEX BY ARTIFICIAL NEURAL-NETWORK ANALYSIS OF PYROLYSIS MASS-SPECTRA. JOURNAL OF MEDICAL MICROBIOLOGY, 40(3), 170-173. doi:10.1099/00222615-40-3-170

DOI: 10.1099/00222615-40-3-170

ON THE ANALYSIS OF PYROLYSIS MASS-SPECTRA USING ARTIFICIAL NEURAL NETWORKS - INDIVIDUAL INPUT SCALING LEADS TO RAPID LEARNING (Conference Paper)

NEAL, M. J., GOODACRE, R., KELL, D. B., & SOC, I. N. T. N. N. (1994). ON THE ANALYSIS OF PYROLYSIS MASS-SPECTRA USING ARTIFICIAL NEURAL NETWORKS - INDIVIDUAL INPUT SCALING LEADS TO RAPID LEARNING. In WORLD CONGRESS ON NEURAL NETWORKS-SAN DIEGO - 1994 INTERNATIONAL NEURAL NETWORK SOCIETY ANNUAL MEETING, VOL 1 (pp. A318-A323). Retrieved from http://gateway.webofknowledge.com/

RAPID IDENTIFICATION USING PYROLYSIS MASS-SPECTROMETRY AND ARTIFICIAL NEURAL NETWORKS OF PROPIONIBACTERIUM-ACNES ISOLATED FROM DOGS (Journal article)

GOODACRE, R., NEAL, M. J., KELL, D. B., GREENHAM, L. W., NOBLE, W. C., & HARVEY, R. G. (1994). RAPID IDENTIFICATION USING PYROLYSIS MASS-SPECTROMETRY AND ARTIFICIAL NEURAL NETWORKS OF PROPIONIBACTERIUM-ACNES ISOLATED FROM DOGS. JOURNAL OF APPLIED BACTERIOLOGY, 76(2), 124-134. doi:10.1111/j.1365-2672.1994.tb01607.x

DOI: 10.1111/j.1365-2672.1994.tb01607.x

THE DOGS THAT DID NOT BARK (Journal article)

KELL, D. B., GOODACRE, R., & NEAL, M. J. (1994). THE DOGS THAT DID NOT BARK. TRENDS IN BIOTECHNOLOGY, 12(11), 434-435. doi:10.1016/0167-7799(94)90016-7

DOI: 10.1016/0167-7799(94)90016-7

1993

RAPID AND QUANTITATIVE-ANALYSIS OF BIOPROCESSES USING PYROLYSIS MASS-SPECTROMETRY AND NEURAL NETWORKS - APPLICATION TO INDOLE PRODUCTION (Conference Paper)

GOODACRE, R., & KELL, D. B. (1993). RAPID AND QUANTITATIVE-ANALYSIS OF BIOPROCESSES USING PYROLYSIS MASS-SPECTROMETRY AND NEURAL NETWORKS - APPLICATION TO INDOLE PRODUCTION. In ANALYTICA CHIMICA ACTA Vol. 279 (pp. 17-26). doi:10.1016/0003-2670(93)85062-O

DOI: 10.1016/0003-2670(93)85062-O

QUANTITATIVE-ANALYSIS OF THE PYROLYSIS MASS-SPECTRA OF COMPLEX-MIXTURES USING ARTIFICIAL NEURAL NETWORKS - APPLICATION TO AMINO-ACIDS IN GLYCOGEN (Journal article)

GOODACRE, R., EDMONDS, A. N., & KELL, D. B. (1993). QUANTITATIVE-ANALYSIS OF THE PYROLYSIS MASS-SPECTRA OF COMPLEX-MIXTURES USING ARTIFICIAL NEURAL NETWORKS - APPLICATION TO AMINO-ACIDS IN GLYCOGEN. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 26(2), 93-114. doi:10.1016/0165-2370(93)85020-Y

DOI: 10.1016/0165-2370(93)85020-Y

RAPID ASSESSMENT OF THE ADULTERATION OF VIRGIN OLIVE OILS BY OTHER SEED OILS USING PYROLYSIS MASS-SPECTROMETRY AND ARTIFICIAL NEURAL NETWORKS (Journal article)

GOODACRE, R., KELL, D. B., & BIANCHI, G. (1993). RAPID ASSESSMENT OF THE ADULTERATION OF VIRGIN OLIVE OILS BY OTHER SEED OILS USING PYROLYSIS MASS-SPECTROMETRY AND ARTIFICIAL NEURAL NETWORKS. JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE, 63(3), 297-307. doi:10.1002/jsfa.2740630306

DOI: 10.1002/jsfa.2740630306

WHEN GOING BACKWARDS MEANS PROGRESS - ON THE SOLUTION OF BIOCHEMICAL INVERSE PROBLEMS USING ARTIFICIAL NEURAL NETWORKS (Conference Paper)

KELL, D. B., DAVEY, C. L., GOODACRE, R., & SAURO, H. M. (1993). WHEN GOING BACKWARDS MEANS PROGRESS - ON THE SOLUTION OF BIOCHEMICAL INVERSE PROBLEMS USING ARTIFICIAL NEURAL NETWORKS. In MODERN TRENDS IN BIOTHERMOKINETICS (pp. 109-114). Retrieved from http://gateway.webofknowledge.com/

1992

NEURAL NETWORKS AND OLIVE OIL (Journal article)

GOODACRE, R., KELL, D. B., & BIANCHI, G. (1992). NEURAL NETWORKS AND OLIVE OIL. NATURE, 359(6396), 594. doi:10.1038/359594a0

DOI: 10.1038/359594a0

1991

CHARACTERIZATION OF EXOPOLYMERS OF AQUATIC BACTERIA BY PYROLYSIS-MASS SPECTROMETRY (Journal article)

FORD, T., SACCO, E., BLACK, J., KELLEY, T., GOODACRE, R., BERKELEY, R. C. W., & MITCHELL, R. (1991). CHARACTERIZATION OF EXOPOLYMERS OF AQUATIC BACTERIA BY PYROLYSIS-MASS SPECTROMETRY. APPLIED AND ENVIRONMENTAL MICROBIOLOGY, 57(6), 1595-1601. doi:10.1128/AEM.57.6.1595-1601.1991

DOI: 10.1128/AEM.57.6.1595-1601.1991

THE USE OF PYROLYSIS MASS-SPECTROMETRY IN THE CHARACTERIZATION OF RHIZOBIUM-MELILOTI (Journal article)

GOODACRE, R., HARTMANN, A., BERINGER, J. E., & BERKELEY, R. C. W. (1991). THE USE OF PYROLYSIS MASS-SPECTROMETRY IN THE CHARACTERIZATION OF RHIZOBIUM-MELILOTI. LETTERS IN APPLIED MICROBIOLOGY, 13(3), 157-160. doi:10.1111/j.1472-765X.1991.tb00596.x

DOI: 10.1111/j.1472-765X.1991.tb00596.x

THE USE OF PYROLYSIS MASS-SPECTROMETRY TO DETECT THE FIMBRIAL ADHESIVE ANTIGEN F41 FROM ESCHERICHIA-COLI HB101 (PSLM204) (Journal article)

GOODACRE, R., BERKELEY, R. C. W., & BERINGER, J. E. (1991). THE USE OF PYROLYSIS MASS-SPECTROMETRY TO DETECT THE FIMBRIAL ADHESIVE ANTIGEN F41 FROM ESCHERICHIA-COLI HB101 (PSLM204). JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 22(1-2), 19-28. doi:10.1016/0165-2370(91)85002-O

DOI: 10.1016/0165-2370(91)85002-O

1990

DETECTION OF SMALL GENOTYPIC CHANGES IN ESCHERICHIA-COLI BY PYROLYSIS MASS-SPECTROMETRY (Journal article)

GOODACRE, R., & BERKELEY, R. C. W. (1990). DETECTION OF SMALL GENOTYPIC CHANGES IN ESCHERICHIA-COLI BY PYROLYSIS MASS-SPECTROMETRY. FEMS MICROBIOLOGY LETTERS, 71(1-2), 133-137. Retrieved from http://gateway.webofknowledge.com/

Detection of small genotypic changes in Escherichia coli by pyrolysis mass spectrometry. (Journal article)

Goodacre, R., & Berkeley, R. C. (1990). Detection of small genotypic changes in Escherichia coli by pyrolysis mass spectrometry.. FEMS microbiology letters, 59(1-2), 133-137. doi:10.1016/0378-1097(90)90045-r

DOI: 10.1016/0378-1097(90)90045-r