Error analysis plays a fundamental role in describing the uncertainty in experimental results. It has several fundamental uses in metabolomics including experimental design, quality control of experiments, the selection of appropriate statistical methods, and the determination of uncertainty in results. Furthermore, the importance of error analysis has grown with the increasing number, complexity, and heterogeneity of measurements characteristic of 'omics research. The increase in data complexity is particularly problematic for metabolomics, which has more heterogeneity than other omics technologies due to the much wider range of molecular entities detected and measured. This review introduces the fundamental concepts of error analysis as they apply to a wide range of metabolomics experimental designs and it discusses current methodologies for determining the propagation of uncertainty in appropriate metabolomics data analysis. These methodologies include analytical derivation and approximation techniques, Monte Carlo error analysis, and error analysis in metabolic inverse problems. Current limitations of each methodology with respect to metabolomics data analysis are also discussed.
|Journal||Computational and Structural Biotechnology Journal|
|State||Published - Jan 2013|
Bibliographical noteFunding Information:
This work was supported in part by NIH grant NCRR P20RR016481S1 , DOE grant DE-EM0000197 , and NIH NIEHS grant 1R01ES022191-01 .
- Error analysis
- Error propagation
- Mass spectrometry
- Nuclear magnetic resonance
ASJC Scopus subject areas
- Structural Biology
- Computer Science Applications