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Table 1 Binning and Grouping Threshold Parameters

From: Organization of GC/MS and LC/MS metabolomics data into chemical libraries

Name Description Normal Values
Ions to Analyze
RI +/- Range of retention indexes of ions across samples for analysis 0~9000 +/- 100
Ion Binning
Mass Window Mass window for ions to be binned together 0.4
Extended Mass Window Mass window to look for ions missing from samples in neighboring bins. 0.5
RI Window RI window for ions to be binned together 25 to 50, default 25
Extended RI Window RI window to look for ions missing from samples in neighboring bins. 25 to 50, default 38
Bin Grouping
Max. RI Difference Maximal difference of the average RIs of the two bins 0~999
Min. Correlated Ions Minimal number of common singlet ions existing in the two bins 1~999
Max. Linear Area Maximal area of ions that can be included for correlation calculation Large enough to include all ions
Max. RSD (%) Maximal Relative Standard Deviation (%) of common singlet peak area ratio between the two bins 0~100
Min. Correlation Minimal correlation value for grouping 0 ~ 1 with default of 0.8