Method for determining small molecule components of a complex mixture, and associated apparatus and computer program product
US12332225B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Aug 13, 2021 |
| Grant date | Jun 17, 2025 |
| Priority date | — |
| Expiry date | Apr 24, 2042 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG01N2030/8813
- WIPO fieldMeasurement
- WIPO sectorInstruments
Abstract
A data analysis method for a component separation/tandem mass spectrometer system, including first and second MS steps which data therefrom includes respective sample components (MS1-SC, MS2-SC), includes analyzing per sample a data set for MS2-SC to determine mass-to-charge ratio and retention index (m/z-RI) for each MS2-SC. m/z-RI for each MS2-SC is compared to a known compound library and matching MS2-SC removed from the data set, the remaining MS2-SC being candidate MS2-SC. Clusters are formed across the candidate MS2-SC, each having m/z-RI within respective ranges per cluster. For each sample within each cluster, MS1-SC within the cluster ranges are retrieved. For each cluster, at most one consensus MS1-SC represents each sample, with corresponding consensus MS2-SC and m/z-RI, and designated as a molecular ion or derivative thereof. Clusters are grouped by consensus RI and candidate clusters from each group are selected and correlated by consensus parameters with an unknown compound.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.