High mass accuracy filtering for improved spectral matching of high-resolution gas chromatography-mass spectrometry data against unit-resolution reference databases
US10153146B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Mar 27, 2015 |
| Grant date | Dec 11, 2018 |
| Priority date | — |
| Expiry date | Dec 22, 2035 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG06F2218/14
- WIPO fieldMeasurement
- WIPO sectorInstruments
Abstract
The invention provides methods, systems and algorithms for identifying high-resolution mass spectra. In some embodiments, an analyte is ionized and analyzed using high-resolution mass spectrometry (MS) at high mass accuracy (such as ≤75 ppm or ≤30 ppm) and the obtained mass spectra are matched with one or more prospective candidate molecules or chemical formulas. The invention provide, for example, methods and systems wherein the possible fragments that can be generated from the candidate molecules or chemical formulas are determined as well as the masses of each of these fragments. The invention provide, for example, methods and systems wherein the high-resolution mass spectra are then compared with the calculated fragment masses for each of the candidate molecules or chemical formula, and the portion of the high-resolution mass spectra that corresponds or can be explained by the calculated fragment masses is determined.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.