Abstract
Motivation Large-scale untargeted metabolomics experiments lead to detection of thousands of novel metabolic features as well as false positive artifacts. With the incorporation of pooled QC samples and corresponding bioinformatics algorithms, those measurement artifacts can be well quality controlled. However, it is impracticable for all the studies to apply such experimental design.
Results We introduce a post-alignment quality control method called genuMet, which is solely based on injection order of biological samples to identify potential false metabolic features. In terms of the missing pattern of metabolic signals, genuMet can reach over 95% true negative rate and 85% true positive rate with suitable parameters, compared with the algorithm utilizing pooled QC samples. genu-Met makes it possible for studies without pooled QC samples to reduce false metabolic signals and perform robust statistical analysis.
Availability and implementation genuMet is implemented in a R package and available on https://github.com/liucaomics/genuMet under GPL-v2 license.
Contact Liming Liang: lliang{at}hsph.harvard.edu
Supplementary information Supplementary data are available at ….
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