Direct and automatic chromatography-mass spectral analysis
US12142471B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Dec 11, 2023 |
| Grant date | Nov 12, 2024 |
| Priority date | — |
| Expiry date | Dec 11, 2043 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG01N30/72
- WIPO fieldMeasurement
- WIPO sectorInstruments
Abstract
A method, spectral detection system and computer readable medium for acquiring spectral data for a sample; detecting presence of compounds in a time window; performing a spectral library search using the spectral data from the time window; evaluating the hit list of compounds in each time window and selecting a subset of highly probable compounds; performing a regression analysis between the retention index and the measured retention time for the compounds in the subset; identifying and removing outliers from the subset with large retention index errors; repeating the regression analysis with the outliers removed; calculating the retention index values for all compounds from the entire sample run; comparing the calculated retention index value to that of a possible compound to be identified, and using a retention index match score as an additional metric or filter to additionally assess the likelihood of a possible hit.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.