2018
DOI: 10.1007/978-1-4939-7643-0_2
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Quality Control and Validation Issues in LC-MS Metabolomics

Abstract: Global metabolic profiling (untargeted metabolomics) of different and complex biological matrices aims to implement an holistic, hypothesis-free analysis of (potentially) all the metabolites present in the analyzed sample. However, such an approach, although it has been the focus of great interest over the past few years, still faces many limitations and challenges, particularly with regard to the validation and the quality of the obtained results. The present protocol describes a quality control (QC) procedur… Show more

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Cited by 38 publications
(28 citation statements)
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“…On the contrary, non‐targeted metabolomics has a broader focus, its objective is to simultaneously identify as many metabolites as possible in a sample, the chemical identity of each one is achieved by means of computer tools, then the detection of differential metabolites between study groups is carried out (e.g. sick vs. healthy) and they are categorized according to their relative importance for the differentiation of samples (Begou, Gika, Theodoridis, & Wilson, 2018; Dunn & Ellis, 2005; Sas, Karnovsky, Michailidis, & Pennathur, 2015). Based on the above, hypotheses are generated about possible altered mechanisms and the phenotype of a disease.…”
Section: Discussionmentioning
confidence: 99%
“…On the contrary, non‐targeted metabolomics has a broader focus, its objective is to simultaneously identify as many metabolites as possible in a sample, the chemical identity of each one is achieved by means of computer tools, then the detection of differential metabolites between study groups is carried out (e.g. sick vs. healthy) and they are categorized according to their relative importance for the differentiation of samples (Begou, Gika, Theodoridis, & Wilson, 2018; Dunn & Ellis, 2005; Sas, Karnovsky, Michailidis, & Pennathur, 2015). Based on the above, hypotheses are generated about possible altered mechanisms and the phenotype of a disease.…”
Section: Discussionmentioning
confidence: 99%
“…Alternatively, synthetic reference standards can also be used, but it must be noted that the composition of the biological samples may not be reproduced in an optimal manner [ 35 , 60 ]. Furthermore, the injection of synthetically produced solutions can have a negative effect on the equilibration of the analytical system, since it does not contain the typical matrix [ 70 ].…”
Section: Data Acquisition Of Non-targeted Lc-ms Data Setsmentioning
confidence: 99%
“…The validation of non-targeted methods, i.e., the proof that an analytical method is suitable for an intended purpose, is not entirely trivial. While only a few compounds have to be evaluated in targeted analyses and standard substances can be used, the demands on non-targeted analyses are significantly higher due to the huge diversity of the data [ 70 ]. However, there are currently almost no guidelines for the validation of non-targeted analysis.…”
Section: Data Acquisition Of Non-targeted Lc-ms Data Setsmentioning
confidence: 99%
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