4 results about "Mass spectral database" patented technology

The application relates to an LC-MS / MS method for detecting neurotransmitter metabolites in a biological sample, comprising the following steps: S1, constructing a mass spectrum database containing neurotransmitter metabolites and isotope internal standards; S2, preparing a mixed standard solution containing neurotransmitter standards and drawing standard curves of each neurotransmitter metabolite standard; S3, extracting a biological sample by a protein precipitation method to obtain a sample solution to be detected; S4, separating the sample solution to be detected by using liquid chromatography, wherein a mobile phase A of the liquid chromatography is an aqueous solution containing ammonium fluoride and formic acid, and a mobile phase B is an organic phase containing formic acid; and S5, performing mass spectrum detection on the sample separated by the liquid chromatography. The method can realize baseline separation of 57 metabolites within 9 minutes.

The application discloses a kind of thioglucoside structure database and the construction method of secondary mass spectrum database, comprising: collecting thioglucoside structure establishes initial thioglucoside structure set;According to the biosynthesis pathway of thioglucoside and side chain modification mode, potential thioglucoside structure set is generated by structure expansion, and thioglucoside structure database is established;Obtain the experimental secondary mass spectrum data of multiple thioglucoside standard, and the mass spectrum fragmentation law of thioglucoside is summarized, and the secondary mass spectrum fragmentation rule model of thioglucoside is established;Theoretical secondary mass spectrum of all thioglucoside structures in thioglucoside structure database is predicted, and the secondary mass spectrum database of thioglucoside is constructed.The application constructs the thioglucoside structure database with very high coverage and its corresponding theoretical secondary mass spectrum database, can significantly improve the annotation efficiency and coverage of thioglucoside compound in complex sample.

This invention belongs to the field of natural product detection technology, specifically relating to a multi-level screening mass spectrometry database for Ganoderma lucidum, its establishment method, and its application. The database establishment includes the following steps: (1) constructing a primary mass spectrometry database based on Ganoderma lucidum compound standards; (2) constructing a secondary mass spectrometry database based on measured mass spectrometry data of Ganoderma lucidum samples and publicly available component information of Ganoderma lucidum, using an information processing platform to simulate fragment fragmentation, predict mobility values, and perform data comparison; (3) constructing a tertiary mass spectrometry database based on an open-source database, utilizing various complex component mass spectrometry data processing strategies for traditional Chinese medicine and phytochemical taxonomy, combined with an information processing platform to simulate fragment fragmentation and predict mobility values. This invention enables qualitative screening of Ganoderma lucidum-related samples in the absence of standards, and features high throughput, accuracy, simplicity, and speed.

The application relates to the technical field of mass spectrum analysis, and discloses a traditional Chinese medicine complex component rapid screening method based on high-resolution mass spectrometry. The method carries out high-frequency pulse modulation on a mixed gas phase continuous parent ion beam generated by liquid chromatography separation, and synchronously constructs a linear frequency modulation collision energy field in a phase-locked state; discrete microwave packet sequences are guided into the linear frequency modulation collision energy field to generate difference frequency cracking, fragment ion flow is collected to construct a non-stationary time domain transient intensity signal sequence; fractional Fourier transform is performed on the non-stationary time domain transient intensity signal sequence, target extraction and inverse transformation restoration of target fragment signals are performed in a two-dimensional coordinate plane; the restored signal components are integrated to reconstruct purified monomer secondary mass spectrum diagrams, and the purified monomer secondary mass spectrum diagrams are input into a high-resolution mass spectrometry database to perform matching and output qualitative results. The application realizes physical separation of co-flowing overlapping components, effectively strips matrix interference and background noise, reconstructs purified spectrum diagrams eliminating distortion, and guarantees the reliability of screening results.