Stoichiometric analysis method for coal soluble organic matter

Abstract

The invention discloses a stoichiometric analysis method for coal soluble organic matter. The method is used for performing effective and comprehensive analysis on GC / MS data, TOF-MS data and Orbitrap-MS data of the coal soluble organic matter. Firstly, an ID browser function of Mass Profiler Professional (MPP) software is used, and retrieval and comparison with standard spectrograms of a NationalInstitute of Standards and Technology (NIST) spectral library is performed to acquire structural information of compounds in measurable components of thermal dissolution matter, and subsequently principal component analysis and hierarchical cluster analysis of mass spectrometric data are realized by using R language programming in turn to study information of compound group composition and element composition, wherein the information of compound group composition and element composition is acquired by Orbitrap MS analysis of the coal soluble organic matter; sample classification information is acquired based on differences in the element composition and content of the compounds in the thermal dissolution matter; based on classification, compounds which are different among classes are acquired by using changes in multiples and t inspection; and intra-class differences are studied through molecular weight distribution, the number of carbon atoms and distribution of the number of equivalent double bonds, and the number of equivalent double bonds and distribution of relative content. The method can achieve comprehensive and efficient characterization and statistical analysis of the complex coal molecular structure at the molecular level.

Description

Technical field [0001] The invention belongs to the technical field of chemometrics and is applied to mass spectrometry data analysis of coal soluble organic matter, and particularly relates to a chemometric analysis method for coal soluble organic matter. Background technique [0002] As an important raw material in the chemical industry, coal can obtain primary chemical products, fuel oil and high value-added fine chemicals. Research on the types, content, distribution status of organic matter in raw coal and its morphological evolution in the coal conversion process at the molecular scale is important for protecting the ecological environment, promoting the efficient and clean utilization of coal, and increasing the added value of coal conversion products. The theoretical and practical value. At present, scientific researchers do not have a thorough understanding of the molecular structure of coal organic components, so they cannot make major breakthroughs in the theoretical ...

AI Technical Summary

Problems solved by technology

High-resolution mass spectrometry can provide high-performance resolution and precise molecular formula, but the amount of data information is rapidly expanding dozens of times, and there are several samples to be processed. How to extract the useful information we need from these large amounts of data in a short time Information has become an urgent problem to be solved; the current mass spectrometry method is time-consuming and labor-intensive, and the information obtained is limited

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