Novel compound identification method based on combined instrument atlas analysis

By using coupled-instrument spectral analysis, stable identification and structural confirmation of compounds were achieved, the problem of inter-peak crosstalk under complex matrix conditions was solved, and the reliability and consistency of the results were improved.

CN122449048APending Publication Date: 2026-07-24SHANGHAI WEIKANG QUALITY INSPECTION TECHNOLOGY CO LTD
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Patent Information

Application Number
CN202610719832.1
Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
Filing Date
2026-05-25
Publication Date
2026-07-24

AI Technical Summary

Technical Problem

Under complex matrix conditions, existing technologies can lead to qualitative identification and structural confirmation of compounds, which are affected by factors such as the variety of adduct ion forms, the mixing of isotope peaks and noise peaks, co-elution and co-drift, resulting in crosstalk between peaks and poor consistency between results verification and cross-batch analysis.

Method used

By acquiring the chromatographic retention time, ion drift time, mass-to-charge ratio, and ion abundance of the biological sample to be tested, the time axis is synchronized to form a four-dimensional characteristic peak group. Then, adduct ion clusters are grouped by scanning the ion mass difference and chemical adduct rules, adduct groups are stripped, and the mass of a single isotope is confirmed. Combined with the molecular weight of the parent drug and the mass shift dictionary of the biotransformation reaction, a two-dimensional planar structure and a three-dimensional rigid molecular model are generated and orthogonal constraint verification is performed.

Benefits of technology

It improves the consistency of merging unknown signals and the traceability of results in complex matrices, reduces the ambiguity of structural inference, and enhances the uniqueness and verification friendliness of 3D structural output.

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Abstract

The invention belongs to the technical field of analytical test and substance composition detection, and particularly discloses a novel compound identification method based on combined instrument atlas analysis, which comprises the following steps: synchronously aligning the chromatographic retention time, ion drift time, mass-to-charge ratio and ion abundance of a sample to be detected to extract a four-dimensional characteristic peak group; gathering the ion clusters based on an addition rule to confirm the quality of the single isotope; calculating a mass offset and matching a conversion reaction dictionary to anchor candidate metabolites; comparing the second-level mass spectrum fragments and mapping the second-level mass spectrum fragments to a parent fracture path to generate a two-dimensional plane structure; constructing a three-dimensional rigid body molecular model and deducing a theoretical collision sectional area according to exhaustion of the isomeride; and finally, comparing the actually measured collision sectional area with the theoretical collision sectional area, performing orthogonal constraint verification by combining the polarity difference of retention time mapping, and outputting a target three-dimensional structure of the metabolite. The reliability of compound confirmation in a complex sample is realized.
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