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Table 6 Single performance of each rule of the seven rules from a total of 696 formulas comprising the elements CHNSOP and Si, calculated from GC-TOF data of sorbitol TMS6

From: Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry

Rules for molecular formula filtering Single application of each rule
1) heuristic restrictions for number of elements not used (smart H option instead)
2) perform LEWIS and SENIOR check can remove 420 candidates
3) isotopic pattern filter at 5% error can remove 668 candidates
isotopic pattern filter at 10% error can remove 632 candidates
isotopic pattern filter at 20% error can remove 462 candidates
4) H/C ratio check (hydrogen/carbon ratio) can remove 56 candidates
5) NOPS ratio check (N, O, P, S/C ratios) can remove 51 candidates
6) heuristic HNOPS probability check can remove 180 candidates
7) TMS check can remove 432 candidates
  combined 10 candidates left