Numerical Representations of Metabolic Systems

Analytical Chemistry, vol. 92, pp. 13614–13621

Abstract

Metabolomics is becoming a mature part of analytical chemistry as evidenced by the growing number of publications and attendees of international conferences dedicated to this topic. Yet, a systematic treatment of the fundamental structure and properties of metabolomics data is lagging behind. We want to fill this gap by introducing two fundamental theories concerning metabolomics data: data theory and measurement theory. Our approach is to ask simple questions, the answers of which require applying these theories to metabolomics. We show that we can distinguish at least four different levels of metabolomics data with different properties and warn against confusing data with numbers. This treatment provides a theoretical underpinning for preprocessing and postprocessing methods in metabolomics and also argues for a proper match between type of metabolomics data and the biological question to be answered. The approach can be extended to other omics measurements such as proteomics and is thus of relevance for a large analytical chemistry community.

Authors 2

1. Age K. Smilde corresponding

   University of Amsterdam

   Affiliation as printed

   Swammerdam Institute for Life Sciences, University of Amsterdam , , Science Park 904 , ,

   University of Amsterdam

2. Thomas Hankemeier Aachen Analytical Biosciences

   Leiden University

   Affiliation as printed

   Leiden University , , ,

   Analytical Biosciences, LACDR, Leiden University, 2333 CC Leiden, The Netherlands