SIMPEL: Stable Isotope assisted Metabolomics for Pathway ELucidation

Select your compound annotation file for loading using the 'Browse' or 'Choose file' button:



Download example compound annotation file
The compound annotation file is a tab-delimited file containing five columns:
1. 'prefix' - corresponds to a bin number to be used as a unique identifier for each of the compounds.
2. 'polarity' whether the compound is to be searched against 'pos' ionization mode data or a 'neg' ionization mode data within the xcms_data. Note: Currently SIMPEL can only calculate m/z for +H and -H adducts.
3. 'rt' the retention time at which the compound is to be expected
4. 'formula' the chemical formula for which exact mass is to be calculated
5. 'Compound' name of the compound, which can also be used as a unique identifier.
6. 'poolsize' pool size of the compound (there can be multiple columns for this, one for each 'Category' being analyzed.

prefixpolarityrtformulaCompoundpoolsize_WTpoolsize_GAT
N051neg2.3C4H6O5D-(+)-Malicacid107.6774357100.8139106
N052neg2.32C4H4O4Fumaricacid3.9410620651.982880741
N054neg3.03C5H6O52-Oxoglutaricacid5.7761631745.417510055
P114pos4.36C9H11NO2Phenylalanine0.4027808340.435388632
P144pos9.21C4H9NO2Aminobutyricacid(GABA)2.8390389542.155758333
P158pos10.29C5H9NO4Glutamicacid22.3401599216.12680065
P163pos10.6C5H10N2O3Glutamine_Pos318.6346889199.05037
P167pos10.71C4H8N2O3Asparagine_pos8.9076782354.825643648
P168pos10.72C3H7NO3Serine13.463238437.533173869
P170pos10.95C4H7NO4Asparticacid_Pos15.383968597.120875352
  logo