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. Author manuscript; available in PMC: 2020 Mar 10.
Published in final edited form as: Anal Chem. 2016 Aug 4;88(16):7946–7958. doi: 10.1021/acs.analchem.6b00770

Figure 4.

Figure 4.

Outline of the MS-FINDER program. (a) Survey MS1 scans and MS/MS spectra are imported. (b) Formula candidates are generated from the precursor m/z, adduct type, and mass tolerance, followed by a filtering with the valence rules and elemental ratios. (c) Candidate formulas are ranked by the sum of five scores. (d) The structure records matching the formula are retrieved from the internal 14 databases, from the MINE database, or from the PubChem repository. (e) Structures are integrated by the first 14 characters of InChIKey and are ranked by the integrated score including the HR rules.