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Method of quickly representing chemical components in sample based on UPLC-QTOF

A technology for characterizing samples and chemical components, applied in scientific instruments, material separation, analysis of materials, etc., can solve problems such as false negatives and false positives, achieve rapid analysis, avoid false positives and false negatives, and be suitable for fast processing of large batches of data The effect of the analysis

Active Publication Date: 2017-07-14
NINGXIA MEDICAL UNIV
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Problems solved by technology

Aiming at the problems and difficulties existing in the current UPLC-QTOF non-target metabolic profile analysis method, a new method that can quickly analyze the chemical substances in the sample UPLC-QTOF non-target metabolic profile data can effectively solve the problems of false positives and false negatives. question

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  • Method of quickly representing chemical components in sample based on UPLC-QTOF
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  • Method of quickly representing chemical components in sample based on UPLC-QTOF

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Embodiment Construction

[0034] In combination with the accompanying drawings of the present invention, the technical solutions of the embodiments of the invention will be further elaborated in detail.

[0035] The quality of tea is the macroscopic sensory result presented by the overall effect of the chemical components contained in it. At present, the research on tea quality mostly focuses on the quantitative analysis of one or a few types of substances to characterize the quality of tea. If we can compare A comprehensive characterization of as many chemical components in tea is of great significance for tea quality identification, origin traceability, and refined development. The important thing is that due to the complexity of tea as a plant sample, it is very challenging to extract material information in its UPCL-QTOF non-target metabolic profile, and it is more convincing to use tea as an analysis sample.

[0036] A method for quickly characterizing chemical components in a sample based on UPLC...

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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.

Description

technical field [0001] The invention relates to a method for analyzing chemical components contained in a sample, in particular to a method for quickly characterizing the chemical components in a sample based on UPLC-QTOF. Background technique [0002] In recent years, non-target metabolic profiling technology has attracted extensive attention in the field of plant research because it emphasizes characterizing the research object from the perspective of the whole composition. The complex chemical composition of the sample can give full play to the advantages of non-target metabolic profiling technology based on UPLC-QTOF (Ultra Performance Liquid Chromatography-Quadrupole Time-of-Flight Mass Spectrometry), and the chemical composition can be analyzed more comprehensively. However, UPLC-QTOF non-target technology analyzes each sample and can obtain data information containing thousands of chemical components. How to quickly extract these component information and then use it ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N30/02G01N30/72G01N30/86G01N30/34
CPCG01N30/02G01N30/34G01N30/72G01N30/8631G01N30/8641
Inventor 于永杰付海燕佘远斌
Owner NINGXIA MEDICAL UNIV
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