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 |
|
|
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 |
|
|
|
|
|
Kind and Fiehn BMC Bioinformatics 2007 8:105 doi:10.1186/1471-2105-8-105 |
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