The invention discloses a method for comparing chemical components of different parts of
abelmoschus manihot by integrating high-
resolution mass spectrometry and chemoinformatics, which comprises the following steps: firstly, optimizing the extraction conditions of different parts of
abelmoschus manihot, carrying out ultrasonic extraction, collecting primary and secondary
mass spectrometry data by using ultra-
high performance liquid chromatography-
quadrupole-time-of-flight
mass spectrometry, and comparing the primary and secondary
mass spectrometry data with the chemical components of different parts of
abelmoschus manihot. The method comprises the following steps: performing preliminary identification on compounds through
database comparison and standard substance
verification, converting
mass spectrum data into a standard format, performing peak extraction, alignment and denoising, uploading the
mass spectrum data to a GNPS platform, setting a
spectrogram similarity threshold value and a minimum matching peak number, constructing a
molecular network, realizing clustering and visual analysis of the compounds with similar structures, and finally, determining the quality of the compounds. And carrying out
standardization processing on the identified compound
list and relative abundance data, generating a
heat map by adopting
hierarchical clustering analysis, and revealing the similarity and difference of chemical compositions of different parts. According to the method, high-
throughput and accurate comparison of chemical components of the
abelmoschus manihot is realized, and
technical support is provided for
quality control of medicinal materials and comprehensive utilization of resources.