simplivariate models ideas and first examplessimplivariate模型思想和第一个例子.pdfVIP

Simplivariate Models: Ideas and First Examples 1,2¤ 2 1 ¨ 3 Jos A. Hageman , Margriet M. W. B. Hendriks , Johan A. Westerhuis *, Mariet J. van der Werf , Ruud Berger2, Age K. Smilde1,3 1 Biosystems Data Analysis, Universiteit van Amsterdam, Amsterdam, The Netherlands, 2 ABC Metabolomics Centre, Lab. Metabolic and Endocrine Diseases, Wilhelmina Children’s Hospital, Utrecht, The Netherlands, 3 TNO Quality of Life, Zeist, The Netherlands Abstract One of the new expanding areas in functional genomics is metabolomics: measuring the metabolome of an organism. Data being generated in metabolomics studies are very diverse in nature depending on the design underlying the experiment. Traditionally, variation in measurements is conceptually broken down in systematic variation and noise where the latter contains, e.g. technical variation. There is increasing evidence that this distinction does not hold (or is too simple) for metabolomics data. A more useful distinction is in terms of informative and non-informative variation where informative relates to the problem being studied. In most common methods for analyzing metabolomics (or any other high- dimensional x-omics) data this distinction is ignored thereby severely hampering the results of the analysis. This leads to poorly interpretable models and may even obscure the relevant biological information. We developed a framework from first data analysis principles by explicitly formulating the problem of analyzing metabolomics data in terms of informative and non-informative parts. This framework allows for flexible interactions with the biologists involved in formulating prior knowledge of underlying structures. The bas