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 |