SIMPEL: Stable Isotope assisted Metabolomics for Pathway ELucidation

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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.

prefixpolarityrtformulaCompound
N001neg0.72C14H30O4SMyristylsulfate
N002neg0.74C18H30O3S4-Dodecylbenzenesulfonicacid
N003neg0.85C22H30O4Cannabidiolicacid
N004neg0.86C11H14O3Butylparaben
N005neg0.86C16H32O316-Hydroxyhexadecanoicacid
P001pos0.86C23H36O4NP-009800
P002pos0.87C18H28O39S-13R-12-Oxophytodienoicacid
P003pos0.87C18H30O39-Oxo-10(E)-12(E)-octadecadienoicacid
P004pos0.88C21H38O4Linoleoylglycerol
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