| DS Description
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For manually selected accurate mass spectr … For manually selected accurate mass spectra, the chemical composition of the respective signals was calculated. The program SpiderMass (Winkler 2015), which takes into account the m/z and isotopic distribution of MS signals, was used for formula generation and evaluation. The putative formulae were evaluated according to the criteria of the “Seven Golden Rules” (Kind and Fiehn 2007). Following, the results were ranked by their SpiderHit, which is based on the mass difference and isotope distribution deviation between measured and theoretical values. The following parameters were used: mass error 0.05 m/z, composition C/H/D/N/O, Isotope Distribution Fit (IDF) on. /D/N/O, Isotope Distribution Fit (IDF) on.
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