Publications
2025
Mind your Ps and Qs – Caveats in metabolomics data analysis
Xu, Y., & Goodacre, R. (2025). Mind your Ps and Qs – Caveats in metabolomics data analysis. TrAC Trends in Analytical Chemistry, 183, 118064. doi:10.1016/j.trac.2024.118064
2024
Metabolomic heterogeneity of ageing with ethnic diversity: a step closer to healthy ageing.
Trivedi, D., Hollywood, K. A., Xu, Y., Wu, F. C. W., Trivedi, D. K., & Goodacre, R. (2024). Metabolomic heterogeneity of ageing with ethnic diversity: a step closer to healthy ageing.. Metabolomics : Official journal of the Metabolomic Society, 21(1), 9. doi:10.1007/s11306-024-02199-8
Serum metabolomics identifies unique inflammatory signatures to distinguish rheumatoid arthritis responders and non-responders to TNF inhibitor therapy
Trends in Antimicrobial Resistance of Uropathogens Isolated from Urinary Tract Infections in a Tertiary Care Hospital in Dhaka, Bangladesh
Chowdhury, S. S., Tahsin, P., Xu, Y., Mosaddek, A. S. M., Muhamadali, H., & Goodacre, R. (n.d.). Trends in Antimicrobial Resistance of Uropathogens Isolated from Urinary Tract Infections in a Tertiary Care Hospital in Dhaka, Bangladesh. Antibiotics, 13(10), 925. doi:10.3390/antibiotics13100925
Rapid Classification and Differentiation of Sepsis-Related Pathogens Using FT-IR Spectroscopy.
Ahmed, S., Albahri, J., Shams, S., Sosa-Portugal, S., Lima, C., Xu, Y., . . . Goodacre, R. (2024). Rapid Classification and Differentiation of Sepsis-Related Pathogens Using FT-IR Spectroscopy.. Microorganisms, 12(7), 1415. doi:10.3390/microorganisms12071415
Using surface-enhanced Raman scattering for simultaneous multiplex detection and quantification of thiols associated to axillary malodour.
Colleran, A., Lima, C., Xu, Y., Millichope, A., Murray, S., & Goodacre, R. (2024). Using surface-enhanced Raman scattering for simultaneous multiplex detection and quantification of thiols associated to axillary malodour.. The Analyst. doi:10.1039/d4an00762j
Bacterial discrimination by Fourier transform infrared spectroscopy, MALDI-mass spectrometry and whole-genome sequencing.
McGalliard, R., Muhamadali, H., AlMasoud, N., Haldenby, S., Romero-Soriano, V., Allman, E., . . . Goodacre, R. (2024). Bacterial discrimination by Fourier transform infrared spectroscopy, MALDI-mass spectrometry and whole-genome sequencing.. Future microbiology. doi:10.2217/fmb-2024-0043
2023
Metabolomics of <i>Escherichia coli</i> for Disclosing Novel Metabolic Engineering Strategies for Enhancing Hydrogen and Ethanol Production
Valle, A., de la Calle, M. E., Muhamadali, H., Hollywood, K. A., Xu, Y., Lloyd, J. R., . . . Bolivar, J. (2023). Metabolomics of <i>Escherichia coli</i> for Disclosing Novel Metabolic Engineering Strategies for Enhancing Hydrogen and Ethanol Production. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24(14). doi:10.3390/ijms241411619
Rapid detection and quantification of paracetamol and its major metabolites using surface enhanced Raman scattering
AlMasoud, N., Alomar, T. S., Xu, Y., Lima, C., & Goodacre, R. (2023). Rapid detection and quantification of paracetamol and its major metabolites using surface enhanced Raman scattering. ANALYST, 148(8), 1805-1814. doi:10.1039/d3an00249g
Monitoring glucose levels in urine using FTIR spectroscopy combined with univariate and multivariate statistical methods
Caixeta, D. C., Lima, C., Xu, Y., Guevara-Vega, M., Espindola, F. S., Goodacre, R., . . . Sabino-Silva, R. (2023). Monitoring glucose levels in urine using FTIR spectroscopy combined with univariate and multivariate statistical methods. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 290. doi:10.1016/j.saa.2022.122259
Optical photothermal infrared spectroscopy: A novel solution for rapid identification of antimicrobial resistance at the single-cell level <i>via</i> deuterium isotope labeling
Shams, S., Lima, C., Xu, Y., Ahmed, S., Goodacre, R., & Muhamadali, H. (2023). Optical photothermal infrared spectroscopy: A novel solution for rapid identification of antimicrobial resistance at the single-cell level <i>via</i> deuterium isotope labeling. FRONTIERS IN MICROBIOLOGY, 14. doi:10.3389/fmicb.2023.1077106
2022
Simultaneous Multiplexed Quantification of Banned Sudan Dyes Using Surface Enhanced Raman Scattering and Chemometrics
Alomar, T. S., AlMasoud, N., Xu, Y., Lima, C., Akbali, B., Maher, S., & Goodacre, R. (n.d.). Simultaneous Multiplexed Quantification of Banned Sudan Dyes Using Surface Enhanced Raman Scattering and Chemometrics. Sensors, 22(20), 7832. doi:10.3390/s22207832
Metabolomics for the design of new metabolic engineering strategies for improving aerobic succinic acid production in <i>Escherichia coli</i>
Valle, A., Soto, Z., Muhamadali, H., Hollywood, K. A., Xu, Y., Lloyd, J. R., . . . Bolivar, J. (2022). Metabolomics for the design of new metabolic engineering strategies for improving aerobic succinic acid production in <i>Escherichia coli</i>. METABOLOMICS, 18(8). doi:10.1007/s11306-022-01912-9
Simultaneous Raman and infrared spectroscopy: a novel combination for studying bacterial infections at the single cell level
Lima, C., Ahmed, S., Xu, Y., Muhamadali, H., Parry, C., McGalliard, R. J., . . . Goodacre, R. (2022). Simultaneous Raman and infrared spectroscopy: a novel combination for studying bacterial infections at the single cell level. CHEMICAL SCIENCE. doi:10.1039/d2sc02493d
Rapid detection and quantification of the adulteration of orange juice with grapefruit juice using handheld Raman spectroscopy and multivariate analysis
Varnasseri, M., Xu, Y., & Goodacre, R. (2022). Rapid detection and quantification of the adulteration of orange juice with grapefruit juice using handheld Raman spectroscopy and multivariate analysis. ANALYTICAL METHODS. doi:10.1039/d2ay00219a
Untargeted metabolomics of COVID-19 patient serum reveals potential prognostic markers of both severity and outcome
Roberts, I., Muelas, M. W., Taylor, J. M., Davison, A. S., Xu, Y., Grixti, J. M., . . . Kell, D. B. (2022). Untargeted metabolomics of COVID-19 patient serum reveals potential prognostic markers of both severity and outcome. METABOLOMICS, 18(1). doi:10.1007/s11306-021-01859-3
Rapid spectroscopic liquid biopsy for the early detection of brain tumors.
Sala, A., Theakstone, A. G., Brennan, P. M., Jenkinson, M. D., Mills, S. J., Syed, K., . . . Baker, M. J. (2022). Rapid spectroscopic liquid biopsy for the early detection of brain tumors.. In CANCER RESEARCH Vol. 82. Retrieved from https://www.webofscience.com/
2021
Comparing root exudate collection techniques: An improved hybrid method
Williams, A., Langridge, H., Straathof, A. L., Fox, G., Muhammadali, H., Hollywood, K. A., . . . de Vries, F. T. (2021). Comparing root exudate collection techniques: An improved hybrid method. SOIL BIOLOGY & BIOCHEMISTRY, 161. doi:10.1016/j.soilbio.2021.108391
Assessing the impact of nitrogen supplementation in oats across multiple growth locations and years with targeted phenotyping and high-resolution metabolite profiling approaches
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. doi:10.1016/j.foodchem.2021.129585
Portable through Bottle SORS for the Authentication of Extra Virgin Olive Oil
Varnasseri, M., Muhamadali, H., Xu, Y., Richardson, P. I. C., Byrd, N., Ellis, D. I., . . . Goodacre, R. (2021). Portable through Bottle SORS for the Authentication of Extra Virgin Olive Oil. APPLIED SCIENCES-BASEL, 11(18). doi:10.3390/app11188347
Rapid Spectroscopic Liquid Biopsy for the Universal Detection of Brain Tumours
Theakstone, A. G., Brennan, P. M., Jenkinson, M. D., Mills, S. J., Syed, K., Rinaldi, C., . . . Baker, M. J. (n.d.). Rapid Spectroscopic Liquid Biopsy for the Universal Detection of Brain Tumours. Cancers, 13(15), 3851. doi:10.3390/cancers13153851
Imaging Isotopically Labeled Bacteria at the Single-Cell Level Using High-Resolution Optical Infrared Photothermal Spectroscopy.
Lima, C., Muhamadali, H., Xu, Y., Kansiz, M., & Goodacre, R. (2021). Imaging Isotopically Labeled Bacteria at the Single-Cell Level Using High-Resolution Optical Infrared Photothermal Spectroscopy.. Analytical chemistry. doi:10.1021/acs.analchem.0c03967
Metabolism in action: stable isotope probing using vibrational spectroscopy and SIMS reveals kinetic and metabolic flux of key substrates
Chisanga, M., Muhamadali, H., Mcdougall, D., Xu, Y., Lockyer, N., & Goodacre, R. (2021). Metabolism in action: stable isotope probing using vibrational spectroscopy and SIMS reveals kinetic and metabolic flux of key substrates. The Analyst. doi:10.1039/d0an02319a
2020
Phospholipidomics of peripheral blood mononuclear cells (PBMCs): the tricky case of children with autism spectrum disorder (ASD) and their healthy siblings
Ventura, G., Calvano, C. D., Porcelli, V., Palmieri, L., De Giacomo, A., Xu, Y., . . . Cataldi, T. R. I. (2020). Phospholipidomics of peripheral blood mononuclear cells (PBMCs): the tricky case of children with autism spectrum disorder (ASD) and their healthy siblings. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 412(25), 6859-6874. doi:10.1007/s00216-020-02817-z
Evaluation of Sample Preparation Methods for Inter-Laboratory Metabolomics Investigation of <i>Streptomyces lividans</i> TK24
Muhamadali, H., Simoens, K., Xu, Y., Nicolai, B., Bernaerts, K., & Goodacre, R. (2020). Evaluation of Sample Preparation Methods for Inter-Laboratory Metabolomics Investigation of <i>Streptomyces lividans</i> TK24. METABOLITES, 10(9). doi:10.3390/metabo10090379
Comparison of liver and plasma metabolic profiles in piglets of different ages as animal models for paediatric population.
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
Optimization of XCMS parameters for LC-MS metabolomics: an assessment of automated versus manual tuning and its effect on the final results
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
A microbiome and metabolomic signature of phases of cutaneous healing identified by profiling sequential acute wounds of human skin: An exploratory study
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
2019
Global metabolite profiles of rice brown planthopper-resistant traits reveal potential secondary metabolites for both constitutive and inducible defenses
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
Metabolic dysregulation in vitamin E and carnitine shuttle energy mechanisms associate with human frailty
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
Discovery of Volatile Biomarkers of Parkinson's Disease from Sebum
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
Rapid UHPLC-MS metabolite profiling and phenotypic assays reveal genotypic impacts of nitrogen supplementation in oats
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
Ultrasensitive Colorimetric Detection of Murine Norovirus Using NanoZyme Aptasensor
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
Application of HPLC-PDA-MS metabolite profiling to investigate the effect of growth temperature and day length on blackcurrant fruit
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
A MICROBIOME AND METABOLOMIC SIGNATURE OF PHASES OF CUTANEOUS HEALING IDENTIFIED BY PROFILING SEQUENTIAL ACUTE WOUNDS OF HUMAN SKIN
Ashrafi, M., Xu, Y., Muhamadali, H., White, I., Wilkinson, M., Holloywood, K., . . . Bayat, A. (2019). A MICROBIOME AND METABOLOMIC SIGNATURE OF PHASES OF CUTANEOUS HEALING IDENTIFIED BY PROFILING SEQUENTIAL ACUTE WOUNDS OF HUMAN SKIN. In WOUND REPAIR AND REGENERATION Vol. 27 (pp. A8). Retrieved from https://www.webofscience.com/
Methodological considerations for large-scale breath analysis studies: lessons from the U-BIOPRED severe asthma project
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
Rapid Detection and Quantification of Novel Psychoactive Substances (NPS) Using Raman Spectroscopy and Surface-Enhanced Raman Scattering
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
2018
Rapid through-container detection of fake spirits and methanol quantification with handheld Raman spectroscopy
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
Discovery of volatile biomarkers of Parkinson’s disease from sebum
On Splitting Training and Validation Set: A Comparative Study of Cross-Validation, Bootstrap and Systematic Sampling for Estimating the Generalization Performance of Supervised Learning
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
pH plays a role in the mode of action of trimethoprim on <i>Escherichia coli</i>
AlRabiah, H., Allwood, J. W., Correa, E., Xu, Y., & Goodacre, R. (2018). pH plays a role in the mode of action of trimethoprim on <i>Escherichia coli</i>. PLOS ONE, 13(7). doi:10.1371/journal.pone.0200272
2017
Towards improved quantitative analysis using surface-enhanced Raman scattering incorporating internal isotope labelling
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
From Multistep Enzyme Monitoring to Whole-Cell Biotransformations: Development of Real-Time Ultraviolet Resonance Raman Spectroscopy
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
Through-container, extremely low concentration detection of multiple chemical markers of counterfeit alcohol using a handheld SORS device
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
Objective assessment of SERS thin films: comparison of silver on copper via galvanic displacement with commercially available fabricated substrates
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
Quantitative Online Liquid Chromatography Surface-Enhanced Raman Scattering (LC-SERS) of Methotrexate and its Major Metabolites
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
Probing the action of a novel anti-leukaemic drug therapy at the single cell level using modern vibrational spectroscopy techniques
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
Real‐Time Monitoring of Enzyme‐Catalysed Reactions using Deep UV Resonance Raman Spectroscopy
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
Absolute Quantification of Uric Acid in Human Urine Using Surface Enhanced Raman Scattering with the Standard Addition Method
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
2016
Rapid, Accurate, and Quantitative Detection of Propranolol in Multiple Human Biofluids via Surface-Enhanced Raman Scattering
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
Rapid discrimination of <i>Enterococcus faecium</i> strains using phenotypic analytical techniques
AlMasoud, N., Xu, Y., Ellis, D. I., Rooney, P., Turton, J. F., & Goodacre, R. (2016). Rapid discrimination of <i>Enterococcus faecium</i> strains using phenotypic analytical techniques. ANALYTICAL METHODS, 8(42), 7603-7613. doi:10.1039/c6ay02326f
Classification of <i>Bacillus</i> and <i>Brevibacillus</i> species using rapid analysis of lipids by mass spectrometry
AlMasoud, N., Xu, Y., Trivedi, D. K., Salivo, S., Abban, T., Rattray, N. J. W., . . . Goodacre, R. (2016). Classification of <i>Bacillus</i> and <i>Brevibacillus</i> species using rapid analysis of lipids by mass spectrometry. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 408(27), 7865-7878. 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
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
Rapid, accurate, and comparative differentiation of clinically and industrially relevant microorganisms <i>via</i> multiple vibrational spectroscopic fingerprinting
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 <i>via</i> multiple vibrational spectroscopic fingerprinting. ANALYST, 141(17), 5127-5136. doi:10.1039/c6an00883f
Rapid, high-throughput, and quantitative determination of orange juice adulteration by Fourier-transform infrared spectroscopy
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
Metabolic analysis of the response of <i>Pseudomonas putida</i> DOT-T1E strains to toluene using Fourier transform infrared spectroscopy and gas chromatography mass spectrometry
Sayqal, A., Xu, Y., Trivedi, D. K., AlMasoud, N., Ellis, D. I., Muhamadali, H., . . . Goodacre, R. (2016). Metabolic analysis of the response of <i>Pseudomonas putida</i> 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
Label-Free Surface Enhanced Raman Scattering Approach for High-Throughput Screening of Biocatalysts
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
Metabolomics Analysis Reveals the Participation of Efflux Pumps and Ornithine in the Response of <i>Pseudomonas putida</i> DOT-T1E Cells to Challenge with Propranolol
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 <i>Pseudomonas putida</i> DOT-T1E Cells to Challenge with Propranolol. PLOS ONE, 11(6). doi:10.1371/journal.pone.0156509
Intermittent energy restriction induces changes in breast gene expression and systemic metabolism
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
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
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
Metabolic Fingerprinting of <i>Pseudomonas putida</i> DOT-T1E Strains: Understanding the Influence of Divalent Cations in Adaptation Mechanisms Following Exposure to Toluene
Sayqal, A., Xu, Y., Trivedi, D. K., AlMasoud, N., Ellis, D. I., & Goodacre, R. (2016). Metabolic Fingerprinting of <i>Pseudomonas putida</i> DOT-T1E Strains: Understanding the Influence of Divalent Cations in Adaptation Mechanisms Following Exposure to Toluene. METABOLITES, 6(2). doi:10.3390/metabo6020014
Metabolomic analysis of riboswitch containing <i>E-coli</i> recombinant expression system
Muhamadali, H., Xu, Y., Morra, R., Trivedi, D. K., Rattray, N. J. W., Dixon, N., & Goodacre, R. (2016). Metabolomic analysis of riboswitch containing <i>E-coli</i> recombinant expression system. MOLECULAR BIOSYSTEMS, 12(2), 350-361. doi:10.1039/c5mb00624d
2015
Simultaneous multiplexed quantification of caffeine and its major metabolites theobromine and paraxanthine using surface-enhanced Raman scattering
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
Metabolomics investigation of recombinant mTNFα production in <i>Streptomyces lividans</i>
Muhamadali, H., Xu, Y., Ellis, D. I., Trivedi, D. K., Rattray, N. J. W., Bernaerts, K., & Goodacre, R. (2015). Metabolomics investigation of recombinant mTNFα production in <i>Streptomyces lividans</i>. MICROBIAL CELL FACTORIES, 14. doi:10.1186/s12934-015-0350-1
Detection and quantification of the opioid tramadol in urine using surface enhanced Raman scattering
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
Acclimation of metabolism to light in <i>Arabidopsis thaliana</i>: the glucose 6-phosphate/phosphate translocator GPT2 directs metabolic acclimation
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 <i>Arabidopsis thaliana</i>: the glucose 6-phosphate/phosphate translocator GPT2 directs metabolic acclimation. PLANT CELL AND ENVIRONMENT, 38(7), 1404-1417. doi:10.1111/pce.12495
Phenotypic Characterisation of <i>Shewanella oneidensis</i> MR-1 Exposed to X-Radiation
Brown, A. R., Correa, E., Xu, Y., AlMasoud, N., Pimblott, S. M., Goodacre, R., & Lloyd, J. R. (2015). Phenotypic Characterisation of <i>Shewanella oneidensis</i> MR-1 Exposed to X-Radiation. PLOS ONE, 10(6). doi:10.1371/journal.pone.0131249
A tutorial review: Metabolomics and partial least squares-discriminant analysis - a marriage of convenience or a shotgun wedding
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
The influence of scaling metabolomics data on model classification accuracy
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
Exploring the mode of action of dithranol therapy for psoriasis: a metabolomic analysis using HaCaT cells
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
Metabolic Profiling of <i>Geobacter sulfurreducens</i> during Industrial Bioprocess Scale-Up
Muhamadali, H., Xu, Y., Ellis, D. I., Allwood, J. W., Rattray, N. J. W., Correa, E., . . . Goodacre, R. (2015). Metabolic Profiling of <i>Geobacter sulfurreducens</i> during Industrial Bioprocess Scale-Up. APPLIED AND ENVIRONMENTAL MICROBIOLOGY, 81(10), 3288-3298. doi:10.1128/AEM.00294-15
A workflow for bacterial metabolic fingerprinting and lipid profiling: application to Ciprofloxacin challenged <i>Escherichia coli</i>
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 <i>Escherichia coli</i>. METABOLOMICS, 11(2), 438-453. 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
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
Profiling of spatial metabolite distributions in wheat leaves under normal and nitrate limiting conditions
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
2014
Simultaneous multiplexed quantification of nicotine and its metabolites using surface enhanced Raman scattering
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
Compositional Equivalence of Grain from Multi-trait Drought-Tolerant Maize Hybrids to a Conventional Comparator: Univariate and Multivariate Assessments
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
Multiple metabolomics of uropathogenic <i>E-coli</i> reveal different information content in terms of metabolic potential compared to virulence factors
AlRabiah, H., Xu, Y., Rattray, N. J. W., Vaughan, A. A., Gibreel, T., Sayqal, A., . . . Goodacre, R. (2014). Multiple metabolomics of uropathogenic <i>E-coli</i> reveal different information content in terms of metabolic potential compared to virulence factors. ANALYST, 139(17), 4193-4199. doi:10.1039/c4an00176a
Optimization of matrix assisted desorption/ionization time of flight mass spectrometry (MALDI-TOF-MS) for the characterization of <i>Bacillus</i> and <i>Brevibacillus</i> species
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 <i>Bacillus</i> and <i>Brevibacillus</i> species. ANALYTICA CHIMICA ACTA, 840, 49-57. doi:10.1016/j.aca.2014.06.032
Influence of missing values substitutes on multivariate analysis of metabolomics data.
Gromski, P. S., Xu, Y., Kotze, H. L., Correa, E., Ellis, D. I., Armitage, E. G., . . . Goodacre, R. (2014). Influence of missing values substitutes on multivariate analysis of metabolomics data.. Metabolites, 4(2), 433-452. doi:10.3390/metabo4020433
A comparative investigation of modern feature selection and classification approaches for the analysis of mass spectrometry data
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
A metabolomics investigation into the effects of HIV protease inhibitors on HPV16 E6 expressing cervical carcinoma cells
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
Metabolomics in melon: A new opportunity for aroma analysis
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
Chemometrics models for overcoming high between subject variability: applications in clinical metabolic profiling studies
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
Implementation of Fourier transform infrared spectroscopy for the rapid typing of uropathogenic <i>Escherichia coli</i>
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 <i>Escherichia coli</i>. EUROPEAN JOURNAL OF CLINICAL MICROBIOLOGY & INFECTIOUS DISEASES, 33(6), 983-988. doi:10.1007/s10096-013-2036-0
2013
The challenge of applying Raman spectroscopy to monitor recombinant antibody production
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
Integrating multiple analytical platforms and chemometrics for comprehensive metabolic profiling: application to meat spoilage detection
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
Portable, Quantitative Detection of <i>Bacillus</i> Bacterial Spores Using Surface-Enhanced Raman Scattering
Cowcher, D. P., Xu, Y., & Goodacre, R. (2013). Portable, Quantitative Detection of <i>Bacillus</i> Bacterial Spores Using Surface-Enhanced Raman Scattering. ANALYTICAL CHEMISTRY, 85(6), 3297-3302. doi:10.1021/ac303657k
A comparison of Raman and FT-IR spectroscopy for the prediction of meat spoilage
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
Breath Analysis On The Intensive Care Unit: Screening Invasively Ventilated Patients For Lower Respiratory Tract Pathogens
Fowler, S. J., Xu, Y., Basanta, M., Goodacre, R., & Dark, P. (2013). Breath Analysis On The Intensive Care Unit: Screening Invasively Ventilated Patients For Lower Respiratory Tract Pathogens. In AMERICAN JOURNAL OF RESPIRATORY AND CRITICAL CARE MEDICINE Vol. 187. Retrieved from https://www.webofscience.com/
2012
Dupuytren's disease metabolite analyses reveals alterations following initial short-term fibroblast culturing
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
Detection and Quantification of Bacterial Spoilage in Milk and Pork Meat Using MALDI-TOF-MS and Multivariate Analysis
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
The optimisation of facile substrates for surface enhanced Raman scattering through galvanic replacement of silver onto copper
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
Multiblock principal component analysis: an efficient tool for analyzing metabolomics data which contain two influential factors
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
2011
Fourier Transform Infrared and Raman Spectroscopies for the Rapid Detection, Enumeration, and Growth Interaction of the Bacteria <i>Staphylococcus aureus</i> and <i>Lactococcus lactis</i> ssp <i>cremoris</i> in Milk
Nicolaou, N., Xu, Y., & Goodacre, R. (2011). Fourier Transform Infrared and Raman Spectroscopies for the Rapid Detection, Enumeration, and Growth Interaction of the Bacteria <i>Staphylococcus aureus</i> and <i>Lactococcus lactis</i> ssp <i>cremoris</i> in Milk. ANALYTICAL CHEMISTRY, 83(14), 5681-5687. doi:10.1021/ac2008256
MALDI-MS and multivariate analysis for the detection and quantification of different milk species
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
Metabolic profiling of meat: assessment of pork hygiene and contamination with <i>Salmonella typhimurium</i>
Xu, Y., Cheung, W., Winder, C. L., Dunn, W. B., & Goodacre, R. (2011). Metabolic profiling of meat: assessment of pork hygiene and contamination with <i>Salmonella typhimurium</i>. ANALYST, 136(3), 508-514. doi:10.1039/c0an00394h
2010
Analysis of Volatile Organic Compounds in Human Saliva by a Static Sorptive Extraction Method and Gas Chromatography-Mass Spectrometry
Soini, H. A., Klouckova, I., Wiesler, D., Oberzaucher, E., Grammer, K., Dixon, S. J., . . . Novotny, M. V. (2010). Analysis of Volatile Organic Compounds in Human Saliva by a Static Sorptive Extraction Method and Gas Chromatography-Mass Spectrometry. JOURNAL OF CHEMICAL ECOLOGY, 36(9), 1035-1042. doi:10.1007/s10886-010-9846-7
Novel noninvasive identification of biomarkers by analytical profiling of chronic wounds using volatile organic compounds
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
VOC-based metabolic profiling for food spoilage detection with the application to detecting Salmonella typhimurium-contaminated pork
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
Quantitative Analysis of the Banned Food Dye Sudan-1 Using Surface Enhanced Raman Scattering with Multivariate Chemometrics
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
Assessment of adaptive focused acoustics <i>versus</i> manual vortex/freeze-thaw for intracellular metabolite extraction from <i>Streptomyces lividans</i> producing recombinant proteins using GC-MS and multi-block principal component analysis
Kassama, Y., Xu, Y., Dunn, W. B., Geukens, N., Anne, J., & Goodacre, R. (2010). Assessment of adaptive focused acoustics <i>versus</i> manual vortex/freeze-thaw for intracellular metabolite extraction from <i>Streptomyces lividans</i> producing recombinant proteins using GC-MS and multi-block principal component analysis. ANALYST, 135(5), 934-942. doi:10.1039/b918163f
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
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
Fourier transform infrared spectroscopy and multivariate analysis for the detection and quantification of different milk species
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
Non-invasive metabolomic analysis of breath using differential mobility spectrometry in patients with chronic obstructive pulmonary disease and healthy smokers
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
2009
<SUP>1</SUP>H NMR, GC-EI-TOFMS, and Data Set Correlation for Fruit Metabolomics: Application to Spatial Metabolite Analysis in Melon
Biais, B., Allwood, J. W., Deborde, C., Xu, Y., Maucourt, M., Beauvoit, B., . . . Moing, A. (2009). <SUP>1</SUP>H 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
Consensus multivariate methods in gas chromatography mass spectrometry and denaturing gradient gel electrophoresis: MHC-congenic and other strains of mice can be classified according to the profiles of volatiles and microflora in their scent-marks
Zomer, S., Dixon, S. J., Xu, Y., Jensen, S. P., Wang, H., Lanyon, C. V., . . . Brereton, R. G. (2009). Consensus multivariate methods in gas chromatography mass spectrometry and denaturing gradient gel electrophoresis: MHC-congenic and other strains of mice can be classified according to the profiles of volatiles and microflora in their scent-marks. ANALYST, 134(1), 114-123. doi:10.1039/b807061j
2007
Comparison of human axillary odour profiles obtained by gas chromatography/mass spectrometry and skin microbial profiles obtained by denaturing gradient gel electrophoresis using multivariate pattern recognition
Xu, Y., Dixon, S. J., Brereton, R. G., Soini, H. A., Novotny, M. V., Trebesius, K., . . . Penn, D. J. (2007). Comparison of human axillary odour profiles obtained by gas chromatography/mass spectrometry and skin microbial profiles obtained by denaturing gradient gel electrophoresis using multivariate pattern recognition. METABOLOMICS, 3(4), 427-437. doi:10.1007/s11306-007-0054-6
Application of dissimilarity indices, principal coordinates analysis, and rank tests to peak tables in metabolomics of the gas chromatography/mass spectrometry of human sweat
Xu, Y., Gong, F., Dixon, S. J., Brereton, R. G., Soini, H. A., Novotny, M. V., . . . Penn, D. J. (2007). Application of dissimilarity indices, principal coordinates analysis, and rank tests to peak tables in metabolomics of the gas chromatography/mass spectrometry of human sweat. ANALYTICAL CHEMISTRY, 79(15), 5633-5641. doi:10.1021/ac070134w
Pattern recognition of gas chromatography mass spectrometry of human volatiles in sweat to distinguish the sex of subjects and determine potential discriminatory marker peaks
Dixon, S. J., Xu, Y., Brereton, R. G., Soini, H. A., Novotny, M. V., Oberzaucher, E., . . . Penn, D. J. (2007). Pattern recognition of gas chromatography mass spectrometry of human volatiles in sweat to distinguish the sex of subjects and determine potential discriminatory marker peaks. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 87(2), 161-172. doi:10.1016/j.chemolab.2006.12.004
Automated single-nucleotide polymorphism analysis using fluorescence excitation-emission spectroscopy and one-class classifiers
Xu, Y., & Brereton, R. G. (2007). Automated single-nucleotide polymorphism analysis using fluorescence excitation-emission spectroscopy and one-class classifiers. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 388(3), 655-664. doi:10.1007/s00216-007-1256-5
Individual and gender fingerprints in human body odour
Penn, D. J., Oberzaucher, E., Grammer, K., Fischer, G., Soini, H. A., Wiesler, D., . . . Brereton, R. G. (2007). Individual and gender fingerprints in human body odour. JOURNAL OF THE ROYAL SOCIETY INTERFACE, 4(13), 331-340. doi:10.1098/rsif.2006.0182
A fuzzy distance metric for measuring the dissimilarity of planar chromatographic profiles with application to denaturing gradient gel electrophoresis data from human skin microbes: demonstration of an individual and gender-based fingerprint
Xu, Y., Brereton, R. G., Trebesius, K., Bergmaier, I., Oberzaucher, E., Grammer, K., & Penn, D. J. (2007). A fuzzy distance metric for measuring the dissimilarity of planar chromatographic profiles with application to denaturing gradient gel electrophoresis data from human skin microbes: demonstration of an individual and gender-based fingerprint. ANALYST, 132(7), 638-646. doi:10.1039/b702410j
2006
Support Vector Machines: A recent method for classification in chemometrics
Xu, Y., Zomer, S., & Brereton, R. G. (2006). Support Vector Machines: A recent method for classification in chemometrics. CRITICAL REVIEWS IN ANALYTICAL CHEMISTRY, 36(3-4), 177-188. doi:10.1080/10408340600969486
2005
Diagnostic pattern recognition on gene-expression profile data by using one-class classification
Xu, Y., & Brereton, R. G. (2005). Diagnostic pattern recognition on gene-expression profile data by using one-class classification. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 45(5), 1392-1401. doi:10.1021/ci049726v
A comparative study of cluster validation indices applied to genotyping data
Xu, Y., & Brereton, R. G. (2005). A comparative study of cluster validation indices applied to genotyping data. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 78(1-2), 30-40. doi:10.1016/j.chemolab.2004.12.003
2004
Handbook of chemoinformatics: from data to knowledge, edited by Johann Gasteiger, Volumes 1–4. Wiley‐VCH, Weinheim, 2003, ISBN 3527306803, €485
Brereton, R. G., Carvalho, A. R., Wasim, M., Xu, Y., Zhu, L., & Zomer, S. (2004). Handbook of chemoinformatics: from data to knowledge, edited by Johann Gasteiger, Volumes 1–4. Wiley‐VCH, Weinheim, 2003, ISBN 3527306803, €485. Journal of Chemometrics, 18(5), 265-271. doi:10.1002/cem.866