Methods for combining predicted and observed mass spectral fragmentation data
US10878944B2 · kind B2 · utility
Assignees
Inventors
Key dates
| Filing date | Mar 23, 2018 |
| Grant date | Dec 29, 2020 |
| Priority date | — |
| Expiry date | Jan 19, 2039 |
Classification
- Technology area (CPC H)Electricity
- CPC primaryH01J49/0036
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A method for generating a searchable small-molecule tandem mass spectrometry library comprises: (a) generating, by theoretical calculation and for each of a plurality of small-molecule compounds, a list of ion species, including fragment-ion species that are predicted, by the theoretical calculations, to be generated by tandem mass spectrometry (MSn) analyses, where n≥2; (b) comparing at least a subset of the predicted ion species to entries in a database that includes a list of experimentally observed ion species; (c) matching a predicted mass-to-charge ratio (m/z) value of each of one or more of the predicted fragment-ion species to a respective experimentally measured m/z value of an experimentally observed fragment-ion species for which information is tabulated in the database; and (d) updating the predicted list of ion species based on information derived from the matched predicted and experimentally measured m/z values.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.