A method for rapid characterization of chemical components in samples based on uplc-qtof

A technology to characterize samples and chemical components, applied in scientific instruments, material separation, analysis of materials, etc., can solve the problems of false negatives and false positives, achieve rapid analysis, avoid false positives and false negatives, and is suitable for large batches of data. The effect of analysis
CN106950315BActive Publication Date: 2019-03-26NINGXIA MEDICAL UNIV
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Patent Information

Authority / Receiving Office
CN · China
Patent Type
Patents(China)
Current Assignee / Owner
NINGXIA MEDICAL UNIV
Publication Date
2019-03-26

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Abstract

The invention relates to a method of quickly representing chemical components in a sample based on UPLC-QTOF. Information of the chemical components in the sample is acquired through non-target metabolic profiling analysis of UPLC-QTOF of the sample. The method specifically comprises chromatographic peak extraction, high precision mass spectrometric representation and clustering of ionic fragments of a same substance. The method specifically comprises the following steps: firstly, transforming high resolution mass spectrum data in UPLC-QTOF into a low resolution mass spectrum and extracting chromatographic signals under m / z; correcting a baseline drift problem in the chromatographic signal by means of iterative optimization of local minimum; after baseline correction, optimizing by using a Gaussian smooth ridge line to obtain the positions of the chromatographic peaks in the chromatographic signal; extracting corresponding high-precision mass spectra to represent the chromatographic peaks according to the positions of the chromatographic peaks, wherein each chromatographic peak can correspond to the fragment ionic signal of a compound in a mass spectrum ionic source; and finally, clustering the cracked fragments in the source corresponding to same substance and finally quickly representing the chemical components in the sample.
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Description

technical field

[0001] The invention relates to a method for analyzing chemical components contained in a sample, in particular to a method for rapidly characterizing chemical components in a sample based on UPLC-QTOF. Background technique

[0002] In recent years, non-target metabolic profiling techniques have received extensive attention in the field of plant research due to their emphasis on characterizing research objects from the perspective of total components. The complex characteristics of chemical components in samples can give full play to the advantages of non-target metabolic profiling technology based on UPLC-QTOF (Ultra-Performance Liquid Chromatography-Quadruple Time-of-Flight Mass Spectrometer), and the chemical components can be analyzed comprehensively. However, UPLC-QTOF non-target technology can obtain data information containing thousands of chemical components for each sample. How to quickly extract these component information and use it for the rapid c...

Claims

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