11 results about "Mass spectral database" patented technology

The invention belongs to the technical field of compound screening, and provides a method for rapidly screening mass spectrum positive signals of organophosphorus ester compounds, which comprises the following steps of: performing binary coding on OPEs compounds and non-OPEs compounds to establish a mass spectrum database, training a machine learning model by using a data set in the mass spectrum database, and screening the mass spectrum positive signals of the organophosphorus ester compounds to obtain the mass spectrum positive signals of the organophosphorus ester compounds. And after training is completed, the machine learning model is used for predicting a mass spectrum to be detected, and screening of the organophosphate compounds is completed. According to the method, manual mass spectrum comparison is not needed, the screening flux is improved, a foundation is laid for standardized application of the screening process, and the screening efficiency is improved; in the screening process of an actual sample, the screening efficiency is improved from the original hour level to the minute level, and the purpose of rapidly screening the organophosphate compounds is achieved.

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 invention discloses a Q-TOF mass spectrum database system and a Q-TOF mass spectrum database method for analyzing unknown substances of medical equipment. According to the system and the method, the traditional positive matching logic of quasi-molecule ion priority is abandoned, and a reverse analysis strategy from a structural unit to a molecular structure is creatively adopted. The core of the method is that: a candidate structural unit is locked preferentially through characteristic fragment ions in a secondary mass spectrum and mass difference matching between the ions; and carrying out intelligent combination calculation by combining information of primary excimer ions (essentially adduct ions), and finally deducing the molecular composition of an unknown compound. The method effectively solves the problems that a traditional method is low in unknown derivative identification success rate and excessively depends on expert experience, minute-level efficient identification is achieved, and the efficiency, accuracy and coverage range of medical instrument leached matter identification are remarkably improved.

The invention discloses a non-targeted screening method for pesticide and veterinary drug residues in raw milk based on LC-TOFMS (liquid chromatography-time of flight mass spectrometry) and application of the non-targeted screening method, and belongs to the technical field of food safety detection. According to the method, a QuEChERS technology is adopted to carry out pretreatment on a raw milk sample, a liquid chromatography-time-of-flight mass spectrometry technology is utilized to carry out detection, and a self-built mass spectrometry database is combined to realize non-targeted qualitative screening. A self-established mass spectrum database comprises precise mass numbers, retention time, parent ion loading modes and secondary mass spectrum fragment information of 46 kinds of pesticides and 54 kinds of veterinary drugs. The method is simple in pretreatment, high in detection speed, wide in coverage range and suitable for rapid screening and quality monitoring of pesticide and veterinary drug residues in raw milk, and has good practicability and popularization value.

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.

The invention discloses a method for establishing a high-resolution mass spectrum database for screening drugs in food and application thereof, and belongs to the technical field of food analys.The method comprises the following steps that methyl alcohol serves as a solvent to dissolve standard substances of equal-mass target compounds, a single-standard stock solution or a mixed-standard stock solution is obtained, and then a standard solution with the concentration being 1.00 mg / L is prepared; obtaining the retention time, fragment ion information and optimal collision energy of the target compound by using an ultra-high performance liquid chromatography-electrostatic field orbitrap high-resolution liquid chromatograph-mass spectrometer; the method comprises the following steps: accurately importing information of a target compound into TraceFinder software, and constructing a targeted screening acquisition method and a screening database; and calling the database in the TraceFinder software to carry out retrieval, and setting retrieval parameters. According to the method provided by the invention, 400 compounds (including isomeride) can be separated, the detection is more accurate, and the working efficiency of daily inspection and the risk monitoring level of illegal addition in food are greatly improved.

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 invention relates to the technical field of detection, and particularly discloses a high-throughput screening and quantifying method for anesthetics in aquatic products based on high-resolution mass spectrometry, which comprises the following steps: constructing a mass spectrometry database containing information of at least 72 anesthetic compounds; the method comprises the following steps: carrying out pretreatment on an aquatic product sample by adopting an improved QuEChERS method; carrying out analysis and acquisition under specific chromatography and mass spectrometry conditions by utilizing an ultra-high performance liquid chromatography-electrostatic field orbitrap high-resolution mass spectrometer; the method comprises the following steps: acquiring data by adopting a Full MS-ddMS2 scanning mode; and finally, analyzing the data through a'non-targeted discovery-targeted confirmation 'strategy, namely, firstly performing non-targeted screening by using Compressed Discovery software, and then performing targeted confirmation and quantification on the basis of the mass spectrum database through TraceFinder software, the method is high in flux, good in sensitivity and strong in anti-interference capability, and the method is suitable for large-scale popularization and application. Various types of anesthetic residues in aquatic products can be rapidly and accurately screened, identified and quantified, and the defects of an existing standard detection method are overcome.

The invention discloses a wide monitoring method for illegally-added pigments in food and medicine substances and application. The method comprises the following steps: establishing an extensive screening process based on an extensive high-resolution mass spectrum database of the illegally-added pigments, and establishing a non-restrictive screening process based on an azo pigment typical secondary ion database; performing data acquisition on the processed food and medicine substance samples to be screened; according to the method, pigments in an extensible high-resolution mass spectrum database range in a sample are identified according to an extensible screening process to obtain a first candidate pigment, and then unknown azo pigments in the sample are identified according to a non-restrictive screening process to obtain a second candidate pigment. Expansible screening provides a basis for verification and result confirmation of a non-restrictive screening method, the non-restrictive screening breaks through the range of expansible screening, and unknown azo pigments are further identified; the first and second candidate pigments are ultimately asserted or preliminarily identified. According to the method, a wide monitoring method is applied to efficient identification of the illegally-added pigments in the food and medicine substances, the screening range is greatly expanded, the screening reliability is improved, and technical support is provided for risk monitoring of the illegally-added pigments in the food and medicine substances.

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.

The invention belongs to the technical field of grape wine essence identification, and relates to a method for identifying artificial essence added in grape wine, which is used for extracting and analyzing volatile components in the grape wine by combining headspace solid-phase microextraction with a gas chromatography-mass spectrometry technology. The method comprises the following steps: mixing grape wine with deionized water, sodium chloride and an isotope internal standard solution, balancing, extracting, analyzing, and then carrying out GC-MS (Gas Chromatography-Mass Spectrometer) determination to obtain a total ion chromatogram; and identifying and quantifying the artificial essence characteristic substances, such as anthranilate compounds, through mass spectrum database retrieval in combination with retention time and characteristic ion pairs. The method is easy and convenient to operate, high in sensitivity and good in accuracy, artificial essence illegally added into the wine can be effectively recognized, subjectivity of traditional sensory evaluation is overcome, and the method is suitable for authenticity identification and quality supervision of the wine and has good application prospects.