公开(公告)号：US20240418686A1

公开(公告)日：2024-12-19

申请号：US18688485

申请日：2022-09-02

Applicant: DH Technologies Development Pte. Ltd.

Inventor： Chang LIU ,  Gordana IVOSEV ,  Alandra QUINN

IPC: G01N30/86 ,  G01N30/72

Abstract: Methods and systems for assessing a quality of mass analysis data generated by a mass analysis device, including collecting mass spectrometry data for a given compound, deriving a measured isotope profile based on the collected mass spectrometry data, determining a predicted isotope profile, determining a first quality score for the mass analysis data, the first quality score being based on a relationship between an intensity of the main peak and intensities of the one or more isotope peaks, determining a second quality score for the mass analysis data, the second quality score being based on a signal-to-noise ratio of the mass analysis data, determining an overall quality score as a combination of the first quality score and the second quality score, and assessing a quality of a compound library based on the determined overall quality score.