- author = "Royston Goodacre and David Broadhurst and Age K. Smilde and Bruce S. Kristal and J. David Baker and Richard Beger and Conrad Bessant and Susan Connor and Giorgio Capuani and Andrew Craig and Tim Ebbels and Douglas B. Kell and Cesare Manetti and Jack Newton and Giovanni Paternostro and Ray Somorjai and Michael Sjostrom and Johan Trygg and Florian Wulfert",
- title = "Proposed minimum reporting standards for data analysis in metabolomics",
- journal = "Metabolomics",
- year = "2007",
- volume = "3",
- pages = "231--241",
- keywords = "genetic algorithms, genetic programming, Chemometrics, Multivariate, Megavariate Unsupervised learning, Supervised learning, Informatics Bioinformatics, Statistics, Biostatistics",
-
URL = "
http://dbkgroup.org/Papers/goodacre_MSIdataanalysis07.pdf",
-
DOI = "
doi:10.1007/s11306-007-0081-3",
- size = "11 pages",
- abstract = "The goal of this group is to define the reporting requirements associated with the statistical analysis (including univariate, multivariate, informatics, machine learning etc.) of metabolite data with respect to other measured/collected experimental data (often called metadata). These definitions will embrace as many aspects of a complete metabolomics study as possible at this time. In chronological order this will include: Experimental Design, both in terms of sample collection/matching, and data acquisition scheduling of samples through whichever spectroscopic technology used; Deconvolution (if required); Pre-processing, for example, data cleaning, outlier detection, row/column scaling, or other transformations; Definition and parameterization of subsequent visualizations and Statistical/Machine learning Methods applied to the dataset; If required, a clear definition of the Model Validation Scheme used (including how data are split into training/validation/test sets); Formal indication on whether the data analysis has been Independently Tested (either by experimental reproduction, or blind hold out test set). Finally, data interpretation and the visual representations and hypotheses obtained from the data analyses.",
-
notes = "R. Goodacre D. Broadhurst (&) D. B. Kell School of
Chemistry and Manchester Interdisciplinary Biocentre,
University of Manchester, 131 Princess Street,
Manchester M1 7ND, UK
A. K. Smilde Biosystems Data Analysis, Swammerdam Institute for Life Sciences, University of Amsterdam, Nieuwe Achtergracht 166, Amsterdam 1018 WV, Netherlands
A. K. Smilde TNO Quality of Life, Utrechtseweg 48, P.O. Box 360, Zeist 3700 AJ, Netherlands
B. S. Kristal Department of Neurosurgery, Brigham and Women\u2019s Hospital, 221 Longwood Ave, Boston, MA 02115, USA J. D. Baker Pfizer, Inc, Ann Arbor, MI, USA
R. Beger Division of Systems Toxicology, National Center for Toxicological Research, 3900 NCTR Road, Jefferson, AR 72079, USA
C. Bessant C. Manetti Cranfield University, Silsoe, Bedfordshire MK45 4DT, UK
S. Connor Safety Assessment, GlaxoSmithKline, Park Road, Ware, Herts SG12 0DP, UKG. Capuani Dipartimento di Chimica, Universita` degli Studi di Roma Piazzale Aldo Moro 5, Rome 00185, Italy
A. Craig BlueGnome Ltd, Breaks House, Mill Court, Great Shelford, Cambridge CB2 5LD, UK
T. Ebbels Department of Biomolecular Medicine, Imperial College London, London SW7 2AZ, UK
J. Newton Chenomx Inc, Suite 800, 10050 112 St, T5K 2J1 Edmonton, AB, Canada
G. Paternostro Burnham Institute for Medical Research, 10901 North Torrey Pines Road, La Jolla, CA 92037, USA
R. Somorjai Institute for Biodiagnostics, NRCC, 435 Ellice Ave, R3B 1Y6 Winnipeg, MB, Canada
M. Sjostrom J. Trygg Research Group for Chemometrics, Organic Chemistry, Department of Chemistry, Umea University, Umea 901 87, Sweden
F. Wulfert Division of Food Sciences, University of Nottingham, Sutton Bonington Campus, Loughborough LE12 5RD, UK",
