Proposed minimum reporting standards for data analysis in metabolomics

Created by W.Langdon from gp-bibliography.bib Revision:1.4549

  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 =          "",
  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,

                 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,

                 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,

                 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",

Genetic Programming entries for Royston Goodacre David I Broadhurst Age K Smilde Bruce S Kristal J David Baker Richard Beger Conrad Bessant Susan Connor Giorgio Capuani Andrew Craig Timothy M Ebbels Douglas B Kell Cesare Manetti Jack Newton Giovanni Paternostro Ray L Somorjai Michael Sjostrom Johan Trygg Florian Wulfert