Title
New figures of merit for comprehensive functional genomics data: The metabolomics case
Author
van Batenburg, M.F.
Coulier, L.
van Eeuwijk, F.
Smilde, A.K.
Westerhuis, J.A.
Publication year
2011
Abstract
In the field of metabolomics, hundreds of metabolites are measured simultaneously by analytical platforms such as gas chromatography/mass spectrometry (GC/MS), liquid chromatography/mass spectrometry (LC/MS) and NMR to obtain their concentration levels in a reliable way. Analytical repeatability (intrabatch precision) is a common figure of merit for the measurement error of metabolites repeatedly measured in one batch on one platform. This measurement error, however, is not constant as its value may depend on the concentration level of the metabolite. Moreover, measurement errors may be correlated between metabolites. In this work, we introduce new figures of merit for comprehensive measurements that can detect these nonconstant correlated errors. Furthermore, for the metabolomics case we identified that these nonconstant correlated errors can result from sample instability between repeated analyses, instrumental noise generated by the analytical platform, or bias that results from data pretreatment. © 2011 American Chemical Society.
Subject
Life
QS - Quality & Safety
EELS - Earth, Environmental and Life Sciences
Nutrition
Comprehensive measurement
Concentration levels
Figure of merit
Figures of merits
Functional genomics
Gas chromatography/mass spectrometry
Instrumental noise
Liquid chromatography/mass spectrometry
Metabolomics
Pre-Treatment
Biomolecules
Chromatography
Metabolism
Metabolites
Potential flow
Spectrometry
Measurement errors
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http://resolver.tudelft.nl/uuid:4be8cb34-a7ae-41d9-862f-55b963e5b0f8
DOI
https://doi.org/10.1021/ac102374c
TNO identifier
429738
ISSN
0003-2700
Source
Analytical Chemistry, 83 (9), 3267-3274
Document type
article