Data contains LC-MS samples for 2 subjects, each run with several different study design settings: spike-in (1x, 2x, 4x), batch (01, 02, 03), and technical replicate (A, B, C). The first two columns indicate mass-to-charge ratio and retention-time for the 2644 unique metabolites observed in the samples. The remaining 54 columns indicate metabolite abundance for each subject/spike-in/ batch/replicate combination.
Data frame containing 2644 observations of 56 samples
The remaining columns specify metabolite abundances found in each subject/spike-in/batch/replicate combination. Each columns begins with 'Neutral_Operator_Dif_Pos' followed by the spike-in (1x, 2x, or 4x), then the batch (01, 02, or 03), the replicate (A, B, or C), and finally the subject ID (01 or 02), each seperated by '_'.
Hughes, G., Cruickshank-Quinn, C., Reisdorph, R., Lutz, S., Petrache, I., Reisdorph, N., … Kechris, K. (2014). MSPrep–summarization, normalization and diagnostics for processing of mass spectrometry-based metabolomic data. Bioinformatics (Oxford, England), 30(1), 133–134. doi:10.1093/bioinformatics/btt589
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