Gas chromatography-mass spectrometry processing method and system for metabolomics

Abstract

The invention discloses a gas chromatography-mass spectrometry analysis and processing method and system for metabolomics, comprising the following steps: S1: defined as an extraction parameter template, using AMDIS to extract the parameters of each sample in a repeatable manner, using these Parameters to integrate the chromatographic peaks of the entire data set, and at the end of this process, generate a summary report file; S2: perform peak extraction, determine the concentration of metabolites according to peak height or peak area, and save the concentration of metabolites to the summary report file Middle; S3: Verify correctness of peaks and metabolite concentrations, save reintegrated peaks to summary report file; S4: Perform contaminant labeling and correction; S5: Statistical analysis of data. The present invention does not require peak identification, metabolite identification and comparison for each sample like conventional methods, and can minimize the time for analyzing and processing large data. After testing, the terminal computer can process hundreds of samples within one hour. sample.

Description

technical field [0001] The invention belongs to the field of data processing of metabolomics, in particular to a gas chromatography-mass spectrometry analysis and processing method and system for metabolomics. Background technique [0002] GC-MS (Gas Chromatography-Mass Spectrometer) refers to gas chromatography-mass spectrometer, which is an instrument for measuring the charge-to-mass ratio of ions. Since the mobile phase of gas chromatography is an inert gas, the adsorbent with large surface area and certain activity is used as the stationary phase in gas-solid chromatography. The adsorption capacity of different components is different, and after a certain period of time, the running speed of each component in the chromatographic column is also different. The components with weak adsorption capacity are easy to be desorbed and leave the chromatographic column first to enter the detector, while the components with strong adsorption capacity The components are the least li...

AI Technical Summary

Problems solved by technology

[0003] Although gas chromatography-mass spectrometry can analyze hundreds or thousands of samples in a short period of time in metabolomics, it also faces some challenges, including instrument performance changes, signal intensity loss caused by mass spectrometer column aging, examples factors such as the accumulation of contaminants in the source and differences in sampling treatments

Although gas chromatography-mass spectrometry is a mature analytical platform for metabolomics research, it can separate complex biochemical mixtures and can rapidly identify compounds from highly reproducible electron impact ionization mass spectrometry, however, Of course, when gas chromatography-mass spectrometry is used for large-scale sample research, analyzing thousands of samples within a few months will increase the difficulty of analysis. Many data extraction devices for gas chromatography-mass spectrometry are designed for targeted analysis, or Analysis of less than one hundred samples cannot be used for big data processing

[0004] Automated Mass Spectral Deconvolution and Identification System (AMDIS for short) uses algorithms to improve the reliability of gas chromatography-mass spectrometry identification compounds, however AMDIS is not designed for big data, and sometimes the same chromatographic peak may be inaccurately identified as multiple substances , AMDIS also produces missing values ​​when compounds do not have high accuracy, making multivariate statistical analysis problematic

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