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46 results about "Mass spectral library" patented technology
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Pattern recognition of whole cell mass spectra
ActiveUS20050061967A1Improve accuracyIncrease speedSamples introduction/extractionIsotope separationMass spectrometryAdduct
A method for reproducibly analyzing mass spectra from different sample sources is provided. The method deconvolutes the complex spectra by collapsing multiple peaks of different molecular mass that originate from the same molecular fragment into a single peak. The differences in molecular mass are apparent differences caused by different charge states of the fragment and / or different metal ion adducts and / or reactant products of one or more of the charge states. The deconvoluted spectrum is compared to a library of mass spectra acquired from samples of known identity to unambiguously determine the identity of one or more components of the sample undergoing analysis.
Owner:NAT INST OF HEALTH REPRESENTED BY THE SEC OF THE DEPT OF HEALTH & HUMAN SERVICES NAT INST OF HEALTH
Multi-Stage Search for Microbe Mass Spectra in Reference Libraries
ActiveUS20110202282A1Minimize timeParticle separator tubesMicrobiological testing/measurementPhysicsMass spectrum analysis
Microbes in a sample are identified by calculating similarities between a mass spectrum of the sample and reference mass spectra in a spectral library. The spectral library is divided into a hierarchy of sub-libraries where each sub-library contains reference mass spectra of microbes which are statistically the most prevalent in the samples, but are not included in other sub-libraries and all additional reference mass spectra in the library that have substantial similarity to the reference mass spectra of these microbes. Only if the search in a sub-library does not provide a hit with sufficient certainty of identification, is the search carried out in sub-libraries of higher stages.
Owner:BRUKER DALTONIK GMBH & CO KG
Methods for Generating Local Mass Spectral Libraries for Interpreting Multiplexed Mass Spectra
InactiveUS20140138537A1Increase profitMolecular entity identificationCheminformatics data warehousingMass spectral libraryMass analyzer
A method of acquiring and compiling data obtained on a mass spectrometer system, comprises: (a) generating a multiplexed mass spectrum comprising a superposed plurality of product-ion mass spectra comprising a plurality of product-ion types, each product-ion mass spectrum corresponding to fragmentation of a respective precursor-ion type, each precursor-ion type and each product ion type having a respective mass-to-charge (m / z) ratio; (b) decomposing the multiplexed product-ion mass spectrum so as to recognize relative abundances of previously-observed product-ion mass spectra within the multiplexed product-ion mass spectrum, the decomposing employing a mass-spectral library having a plurality of entries corresponding to respective product ion mass spectra previously-observed on said mass spectrometer system; (c) recognizing an additional contribution to the multiplexed mass spectrum that is neither attributable to random variation nor to any previously-observed product-ion spectrum; and (d) storing at least one new entry in the mass-spectral library relating to the recognized additional contribution.
Owner:THERMO FINNIGAN
Automatic Reconstruction of MS-2 Spectra from all Ions Fragmentation to Recognize Previously Detected Compounds
InactiveUS20140142865A1Small sizeMolecular entity identificationParticle separator tubesCompound aMass spectral library
A method of acquiring and interpreting data using a mass spectrometer system and a local mass spectral library comprises: (a) generating a multiplexed mass spectrum, the multiplexed mass spectrum comprising a superposition of a plurality of product-ion mass spectra comprising a plurality of product-ion types, each product-ion mass spectrum corresponding to fragmentation of a respective precursor-ion type; (b) recognizing a respective set of two or more product-ion types corresponding to each of one or more of the product-ion mass spectra by recognizing correlations between the elution profiles of said two or more product-ion types corresponding to each said respective set; and (c) determining if each recognized set of two or more product-ion types corresponds to a product-ion mass spectrum previously observed using said mass spectrometer system by comparing the m / z ratios of the product ion types to information in at least one entry of the local mass spectral library.
Owner:THERMO FINNIGAN
Method for detection of electronegative element containing pesticides by negative chemical ionization mass spectrum database
InactiveCN104764843AReduce distractionsEasy to useComponent separationPesticide residueGas liquid chromatographic
Owner:INTEGRATION TECH SERVICE CENT OF WEIFANG ENTRY EXIT INSPECTION & QUARANTINE BUREAU
Qualitative and quantitative analysis method of elemental sulfur in light petroleum fractions and light petroleum products
ActiveCN102043021AQuantitative ion signal is obviousAccurate detectionComponent separationRetention timePetroleum product
The invention discloses a qualitative and quantitative analysis method of elemental sulfur in light petroleum fractions and light petroleum products, wherein the gas chromatography / mass spectrometry is adopted in the method. In the qualitative method, a scanning mode is adopted to analyze various samples, and the qualitative analysis is performed by utilizing the analysis of the obtained mass spectrum, combining the standard mass spectral library search and comparing with the retention time of an elemental sulfur guide sample. In the quantitative method, the ion monitoring mode is adopted anda standard curve is established to perform quantitative analysis, wherein a sample to be tested does not require pretreatment and can be directly sampled for analysis. The qualitative and quantitative analysis method has the advantages of wide linear range, low detection limit, high precision, wide coverage of samples, no interference in analysis, short analysis time and is simple in operation.
Owner:CHINA PETROLEUM & CHEM CORP
Method for rapidly screening highly-concerned chemicals in surface water and soil
PendingCN111380983ARich varietyAchieve accurate determinismComponent separationElectric vehicle charging technologySoil scienceFluid phase
The invention discloses a method for rapidly screening highly-concerned chemicals in surface water and soil. The method comprises the steps of screening a highly-concerned chemical list, grouping substances, optimizing mass spectrum conditions and chromatographic conditions, constructing a mass spectrum library and rapidly screening the highly-concerned chemicals. According to the method, samplesin surface water and soil are rapidly screened by adopting ultra-high performance liquid chromatography-quadrupole rod / electrostatic field orbitrap high-resolution mass spectrum, and based on accuratemass number, retention time, characteristic fragments and isotope distribution proportion, the samples are searched and matched with a mass spectrum library of highly-concerned chemicals for rapid qualitative analysis. A screening result can be obtained within 70min, the sample detection and treatment time is greatly shortened, the detection efficiency is improved, and technical support is provided for risk assessment and risk management of highly-concerned chemicals.
Owner:NANJING INST OF ENVIRONMENTAL SCI MINIST OF ECOLOGY & ENVIRONMENT OF THE PEOPLES REPUBLIC OF CHINA
Method for realizing accurate identifying of compound and screening of differential component through automatic analysis of complicated sample GC-MS
ActiveCN109507315AAutomatic analysis is accurateAccurate analysisComponent separationSingle sampleAlternating least squares
The invention provides a method for realizing accurate identifying of a compound and screening of a differential component through automatic analysis of a complicated sample GC-MS, and belongs to thegas chromatography-mass spectrum combined data analysis. The method comprises the following steps: firstly, performing automatic extraction on a chromatographic peak under TIC and EIC, then determining an analysis range of each TIC chromatographic peak, and looking up EIC chromatographic peak information within the analysis range; clustering according to the EIC chromatographic peak information, and acquiring a representative chromatography contour spectrogram of each cluster; after screening, constructing an initial chromatography spectrogram matrix, performing optimized analysis on the initial chromatography spectrogram matrix by using a corrected multivariate curve resolution-alternating least square method, and acquiring the chemical components under each TIC chromatographic peak; andimporting a mass spectrum spectrogram of each chemical component obtained by analysis into a mass spectrum library for automatically matching the compound, and completing compound intelligent accurateidentification of a single sample GC-MS. The method has a good application value in the fields related to a GC-MS technology, such as scientific research, detection, and industrial application.
Owner:NINGXIA MEDICAL UNIV
Method for Converting Mass Spectral Libraries into Accurate Mass Spectral Libraries
ActiveUS20170092476A1High mass accuracyImprove efficiencyCheminformatics data warehousingCheminformatics programming languagesElemental compositionChemical structure
At least one product ion mass spectrum produced by a tandem mass spectrometer is received. A chemical structure of a compound that corresponds to the at least one product ion mass spectrum is received. One or more elemental compositions are assigned to at least one peak in the at least one product ion spectrum based on the chemical structure using the processor. At least one elemental composition of the one or more assigned elemental compositions is selected for the at least one peak using the processor. The mass of the at least one peak is converted to the mass of the selected at least one elemental composition using the processor, producing a product ion mass spectrum with higher mass accuracy.
Owner:DH TECH DEVMENT PTE
Quantitative method for detecting small amount of organic additives in electrolyte by GC-MS
PendingCN111487346AImprove accuracyHigh precisionComponent separationElectrolytic agentMass spectral library
The invention discloses a quantitative method for detecting small amount of organic additives in electrolyte by GC-MS (Gas Chromatography-Mass Spectrometer). The quantitative method comprises the following steps: preparing a standard solution, measuring the standard solution in an SCAN mode, determining characteristic quantitative and qualitative ion peaks of each additive in the standard solution, and establishing a mass spectrum library of each additive; determining a standard solution in an SIM mode according to the characteristic quantitative and qualitative ion peaks of each additive, anddrawing a standard curve according to the content and peak area of the standard solution; taking dichloromethane as a diluent to dilute a to-be-detected electrolyte sample; testing a to-be-tested electrolyte sample by adopting an SCAN mode, and carrying out qualitative treatment on the additives; and testing the to-be-tested electrolyte sample by adopting an SIM mode, and quantifying the additives. According to the method, the organic additive in the lithium ion battery electrolyte is analyzed by adopting the newly built mass spectrum library of the common electrolyte additive, and the qualitative result is high in accuracy. Under the qualitative condition, the quantitative result with higher accuracy is obtained by utilizing the SIM mode, and the specific performance of the lithium ion battery is favorably improved.
Owner:JIANGSU TENPOWER LITHIUM
Mass spectrometric substance identification
ActiveUS20050127288A1Positive/negative analyte ion analysis/introduction/generationComponent separationProtonationElectrospray ionization
The invention relates to the identification of substance ions, which are usually generated by electro spray ionization after separation by liquid chromatography or capillary electrophoresis, with the help of libraries with mass spectra. The substance ions are frequently formed not only in a protonated (or deprotonated) form but also as adducts with cations or anions, a fact which complicates identification. The invention involves making identification more accurate by additionally carrying out a determination of the most probable molar mass with the help of adduct patterns.
Owner:BRUKER DALTONIK GMBH & CO KG
Interpreting Multiplexed Tandem Mass Spectra Using Local Spectral Libraries
InactiveUS20140138535A1Improve throughputIncrease profitMolecular entity identificationCheminformatics data warehousingMultiplexingMass spectral library
Owner:THERMO FINNIGAN
Quality stability testing method for tipping paper for cigarettes
The invention discloses a quality stability testing method for tipping paper for cigarettes. The testing method includes the steps: (1) taking a sample to be tested, cutting the sample to be tested into the size of 0.5-1.5mm<2>, and balancing the sample to be tested for 20-25 hours under the conditions of 23+ / -1 DEG C and the relative humidity of 50+ / -2%; (2) placing the tipping paper sample intoa volumetric flask after constant temperature and humidity treatment in the step (1), adding dichloromethane according to the volume mass ratio of 15-25mL:1g, sequentially performing vibration for 25-35 minutes at the frequency of 100-200r / min, ultrasonic treatment for 15-25 minutes and standing for 5-15 minutes, taking upper extracting solution, filtering the upper extracting solution by a 0.45 micrometer organic phase filter membrane, and taking filtrate as an analysis sample; (3) analyzing the analysis sample by a gas chromatograph-mass spectrometer, retrieving a chromatogram by an NIST11 standard mass spectra library, performing qualitative analysis by matching degree higher than or equal to 80%, taking integral values of chromatographic peak area as qualitative results, and comparingdifferential substances in different samples. Change of easily separated substances inside the tipping paper can be tested and analyzed, and the quality stability of the tipping paper for the cigarettes is controlled.
Owner:CHINA TOBACCO ZHEJIANG IND
Refining source analysis method and system for heavy metals settled in air in soil
PendingCN121114183AMaterial analysis by electric/magnetic meansAir quality improvementParticulatesSoil heavy metals
The invention relates to the technical field of particulate matter source analysis, and discloses a refined source analysis method and system.The method comprises the steps that a plurality of pollution sources and dust falling particulate matter sampling points are determined according to soil pollution distribution of a target area and an atmospheric pollution source survey result, by collecting single particle mass spectrum data of pollution sources, sampling points and receptors, constructing a mass spectrum library and combining an ART-2a algorithm and a deep learning model, the heavy metal pollution contribution proportion is accurately analyzed and traced to specific discharge ports of enterprises, and the problem that specific pollution enterprises and working sections cannot be positioned in the prior art is solved. According to the method, a pollution source and an environment receptor are sampled and analyzed by utilizing a single-particle mass spectrometry technology aiming at atmospheric dust fall particles in soil, and the heavy metal in the atmospheric dust fall particles in the soil is finely traced to specific enterprises and working sections by analyzing the heavy metal, so that a fine technical support is provided for soil heavy metal pollution management and control.
Owner:GUANGDONG PROVINCIAL ACADEMY OF ENVIRONMENTAL SCI +1
Machine learning system for analyte identification
An example method performed via a computing device for providing support for a mass spectrometry (MS) system includes obtaining from a mass spectrometry library (i) a ranked hit list of reference spectra corresponding to a set of fragmented spectra of an analyte acquired with the MS system; and (ii) a first set of metadata corresponding to the list of sorted hit items for the reference spectrum. The method also includes obtaining, from the MS system, a second set of metadata corresponding to the set of fragmented spectra. The method further includes evaluating an order of entries in the ranked hit item list with a machine learning model based on the first set of metadata and the second set of metadata.
Owner:HI-TECH CHEMICAL CO LTD +2
Extraction and purification method of grape aromatic glycoside and library building, identification and quantification method thereof
PendingCN110824075AGuaranteed accuracyGuaranteed reliabilityComponent separationWater resource assessmentProcess engineeringMass spectral library
The invention discloses an extraction and purification method of a grape aromatic glycoside and a library building, identification and quantification method thereof. The extraction and purification method comprises the steps of selecting and peeling grape fruits, carrying out extraction, separation and purification of a terpene aromatic glycoside, building a terpene aromatic glycoside mass spectral library, performing LC-MS analysis of the terpene aromatic glycoside, using the terpene aromatic glycoside mass spectral library, and performing qualitative and quantitative analysis of the terpenearomatic glycoside. The extraction and purification method is low in cost and high in extraction efficiency, and the precision and reliability of research are guaranteed through system matching establishment of the method. The methods established by the research are simple and feasible in actual analysis, and have good popularization and application values.
Owner:NORTHWEST A & F UNIV
Accurate mass spectral library for analysis
InactiveUS20200232956A1Accurate spectral dataIncrease identification confidenceParticle separator tubesComponent separationMultivariate statisticalStatistical analysis
A method, mass spectrometer and computer readable medium for acquiring mass spectral data; comprising acquiring mass spectral data in a raw profile mode; selecting a relevant time window for presence of compounds of interest; performing multivariate statistical analysis of mass spectral raw profile mode data in a time window to determine the number of compounds present; computing a pure profile mode mass spectra for all compounds of interest corresponding to their respective separation time profiles or time locations; searching a mass spectral library for the identification of the compounds; and adding the correctly identified compounds and corresponding profile mode mass spectra to existing mass spectral library and / or newly created profile mode mass spectral library. Implementation can be on a server located amongst a network, such as the internet, of computers, devices, and MS instruments. Users are exposed to advertising relevant to the compounds analyzed and can obtain subscriptions to library updates.
Owner:CERNO BIOSCI
Oxidized fatty acid large-scale qualitative method based on non-targeted metabonomics
PendingCN119724395AChemical property predictionMolecular entity identificationNon targeted metabolomicsMass spectral library
The invention relates to an oxidized fatty acid large-scale qualitative method based on non-targeted metabonomics. The method comprises the following steps: firstly, enriching oxidized fatty acid in a biological sample to obtain non-targeted metabonomics data; secondly, constructing a self-built database which comprises an oxidized fatty acid mass spectrum library, an oxidized fatty acid structure library and an in silico oxidized fatty acid virtual structure library; and then, carrying out self-established virtual database search on data of an oxidized fatty acid extraction sample, and carrying out large-scale identification on the oxidized fatty acid by comparing a first-level ion mass-to-charge ratio, a second-level mass spectrum and / or second-level ion characteristic fragments, retention time and an in-source cracking mode. And finally, co-constructing a molecular network by the secondary mass spectra recorded in all the databases, the identified secondary mass spectra in the samples and the secondary mass spectra of all the unknown metabolites in the samples based on secondary similarity, and carrying out expansion annotation on the unknown oxidized fatty acid through a metabolic reaction relationship.
Owner:DALIAN INSTITUTE OF CHEMICAL PHYSICS CHINESE ACADEMY OF SCIENCES
A Digital Fragrance Identification Method Based on Characteristic Mass Spectrum
ActiveCN109932436BNo human intervention requiredImprove efficiencyComponent separationAlgorithmMass spectral library
The invention discloses a digital fragrance identification method based on a characteristic mass spectrum. The method mainly includes the extraction of the characteristic mass spectrum of the essence and the analysis of the components of the essence. The extraction of the characteristic mass spectrum is to analyze the peaks of the GC / MS spectrum of the essence, and Extract the characteristic mass spectrum to construct the characteristic mass spectrum library; component analysis refers to searching the characteristic mass spectrum library for the GC / MS spectrum of the fragrance to identify the components of the fragrance raw materials contained in the fragrance; this method realizes the efficient identification of fragrance ingredients and formulas, and can effectively replace the auxiliary Artificial traditional experience olfactory identification method, scientific method, high accuracy, wide application range.
Owner:CHINA TOBACCO HUNAN INDAL CORP
A detection method for 11 pigments in reconstituted tobacco leaves
ActiveCN110672771BStrong qualitative abilityAvoid false positivesComponent separationResolution (mass spectrometry)Mass spectral library
The invention discloses a method for detecting 11 kinds of pigments in reconstituted tobacco leaves for tobacco, which comprises the following steps: 1) establishing the high-resolution mass spectrum library information of 11 kinds of pigments by using double ternary high-performance liquid chromatography and high-resolution mass spectrometry, and the high-resolution mass spectrometry Database information includes pigment name, retention time, [M+H] + and [M‑2H] 2‑ Accurate mass number of ions and accurate mass number of characteristic fragment ions; 2) Pretreatment of reconstituted tobacco leaves for the tobacco to be tested: the reconstituted tobacco leaves for the tobacco to be tested are extracted with a solvent to obtain the liquid to be tested. The invention has the advantages of simple operation, quick detection and high sensitivity, and can be applied to daily detection of reconstituted tobacco leaves in cigarettes.
Owner:SHANGHAI TOBACCO GRP CO LTD
Method for qualitatively and quantitatively analyzing hydrocarbon components in aromatics extraction solvent sulfolane
The invention discloses a method for qualitatively and quantitatively analyzing hydrocarbon components in aromatics extraction solvent sulfolane by adopting the gas chromatography / mass spectrometry coupling technology. In the method, the qualitative method is as follows: adopting the scanning mode to analyze the hydrocarbon components in the sample and determining the structures of the hydrocarbon components in accordance with the obtained mass spectrogram, in combination with the standard mass spectral library search and in contrast to the retention time of the guide samples of the hydrocarbon components; and the quantitative method is as follows: adopting the scanning mode, taking normal heptane or normal octane as an internal standard substance and obtaining the contents of the hydrocarbon components according to the relative volume correction factors and peak areas of the hydrocarbon components and the peak area of the internal standard substance. The method has the beneficial effects of high accuracy, low limit of detection, no interference with quantitative analysis, short analysis time, no need for pretreatment of the sample to be detected and simpleness and convenience in operation.
Owner:CHINA PETROLEUM & CHEM CORP
A kind of detection method of quinolones in feed
ActiveCN112362797BEnhanced Qualitative FunctionsGood choiceComponent separationOther chemical processesResolution (mass spectrometry)Mass analyzer
Owner:浙江国正检测技术有限公司
A method for accurate identification of compounds and screening of differential components by gc-ms automatic analysis of complex samples
ActiveCN109507315BAutomatic analysis is accurateAccurate analysisComponent separationAlternating least squaresChemical composition
The invention provides a method for realizing accurate compound identification and differential component screening by GC-MS automatic analysis of complex samples, which belongs to gas chromatography-mass spectrometry data analysis. Firstly, the chromatographic peaks under TIC and EIC are automatically extracted, and then the analytical range of each TIC chromatographic peak is determined, and the EIC chromatographic peak information within the analytical range is searched. Clustering is performed according to the EIC chromatographic peak information, and a representative chromatographic profile spectrum of each class is obtained. After screening, the initial chromatogram matrix was constructed, and the modified multivariate curve resolution-alternating least squares method was used to optimize and analyze the initial chromatogram matrix to obtain the chemical composition under each TIC chromatographic peak. Import the mass spectrum of each chemical component obtained from the analysis into the mass spectral library to automatically match the compound, and complete the intelligent and accurate identification of the compound in the GC-MS of a single sample. The invention has good application value in the fields of scientific research, detection, industrial application and the like involved in GC-MS technology.
Owner:NINGXIA MEDICAL UNIV
GC-MS technology-based method for simultaneously determining contents of various components in Yinhui cold powder
The invention relates to the field of medicine analysis, in particular to a GC-MS (gas chromatography-mass spectrometry) technology-based method for simultaneously determining contents of various components in Yinhua cold powder. The method comprises a method for simultaneously determining the contents of various components in the Yinhua cold powder or volatile oil. The method comprises the following steps: (1) carrying out a GC analysis program on a medicinal powder extracting solution or volatile oil of the Yinhua cold powder; and (2) carrying out mass spectrum identification by utilizing a mass spectrum library under the mass spectrum conditions that an ion source is electron bombardment ionization (EI), the energy is 70eV, the temperature of the ion source is 200 DEG C, the interface temperature is 250 DEG C, a full scanning mode m / z is 45-500, the electron multiplication voltage is 1.5 kV, and collision gas is argon (99.99%). According to the method, the GC-MS technology is established for simultaneously determining the contents of various components in the Yinhui cold powder or volatile oil, more than 50 compounds are identified in the volatile oil of the Yinhui cold powder, and more than 25 compounds are identified in a normal hexane extracting solution of the powder.
Owner:GUANGXI YUANANTANG PHARM CO LTD
Machine learning system for analyte identification
An example method performed via a computing device for providing support to a mass spectrometry (MS) system includes obtaining from a mass spectral library (i) an ordered hitlist of reference spectra corresponding to a set of fragmentation spectra of an analyte acquired with the MS system; and (ii) a first set of metadata corresponding to the ordered hitlist of reference spectra. The method also includes obtaining from the MS system a second set of metadata corresponding to the set of fragmentation spectra. The method also includes evaluating an order of entries in the ordered hitlist with a machine learning model based on the first set of metadata and the second set of metadata.
Owner:THERMOQUEST ITALA +2
Chromatograph mass spectrometric data processing method and processing device
ActiveUS10866222B2High precisionImprove accuracyComponent separationMass spectrometersMass spectral libraryQuantitative determination
A compound-weight time-series data calculator creates a compound spectrum matrix based on standard mass spectra of various compounds stored in a standard mass spectrum library. Then, the calculator determines, in the form of a linear regression model, the relationship of the matrix, a measured vector based on the data acquired at one measurement time point, and a compound weight vector at the measurement time point, and estimates the unknown weight vector by a minimum norm estimation in which a regularizer is introduced. A compound-weight time-series graph creator creates a compound-weight time-series graph showing a temporal change in weight for each target compound, based on the compound weight vector obtained at the measurement time points within a specified time range. A peak which appears on this graph is used for the quantitative determination of the compound or determination on the presence or absence of the compound.
Owner:SHIMADZU CORP
Method for converting mass spectral libraries into accurate mass spectral libraries
ActiveUS10395908B2Improve efficiencyImprove accuracyCheminformatics data warehousingCheminformatics programming languagesElemental compositionChemical structure
At least one product ion mass spectrum produced by a tandem mass spectrometer is received. A chemical structure of a compound that corresponds to the at least one product ion mass spectrum is received. One or more elemental compositions are assigned to at least one peak in the at least one product ion spectrum based on the chemical structure using the processor. At least one elemental composition of the one or more assigned elemental compositions is selected for the at least one peak using the processor. The mass of the at least one peak is converted to the mass of the selected at least one elemental composition using the processor, producing a product ion mass spectrum with higher mass accuracy.
Owner:DH TECH DEVMENT PTE
A method for simultaneously determining contents of various components in Yinhu Ganmao Powder based on GC-MS technology
The present application relates to the field of pharmaceutical analysis, and more particularly to a method for simultaneously determining the contents of multiple components in Yinhu Ganmao Powder based on GC-MS technology, which comprises a method for simultaneously determining the contents of multiple components in Yinhu Ganmao Powder or volatile oil. The method comprises the following steps: (1) performing GC analysis on the extract of Yinhu Ganmao Powder or volatile oil; (2) performing mass spectrometry identification using a mass spectrometry library, with the mass spectrometry conditions being: ion source is electron impact ionization (EI), energy is 70 eV, ion source temperature is 200 DEG C, interface temperature is 250 DEG C, full scan mode is m / z 45-500, electron multiplier voltage is 1.5 kV, and collision gas is argon (99.99%). The present application establishes a method for simultaneously determining the contents of multiple components in Yinhu Ganmao Powder or volatile oil based on GC-MS technology, wherein more than 50 compounds are identified in the volatile oil of Yinhu Ganmao Powder, and more than 25 compounds are identified in the n-hexane extract of the powder.
Owner:GUANGXI YUANANTANG PHARM CO LTD
Photoionization mass spectrometry rapid qualitative analysis method for in-vitro unknown drugs
The invention discloses an in-vitro unknown drug photoionization mass spectrometry rapid qualitative analysis method, which comprises: S1, dissolving a captured suspected drug sample in an acetone or methanol solution, taking out the supernatant, and transferring into a sample bottle; s2, selecting a polar or non-polar SPME probe to penetrate through the sample bottle isolation pad to be inserted into the sample bottle isolation pad, and extracting; and S3, inserting the probe tube into the sample inlet, pushing the handle rod, extending out of the probe extraction head, and performing thermal desorption to desorb the sample to be detected and enter a mass spectrum ionization area. According to the method, richer ionized ion fragment information and molecular ions are provided in the rapid qualitative analysis and accurate identification process of on-site investigation of drugs and precursor chemicals by using a miniaturized mass spectrum technology, and molecular structure information can be provided for analyzing chemical components of unknown novel drugs by using a compound mass spectrum library.
Owner:闫俏
Method for Metabolomic Profiling of a Holobiont
A method for metabolomic profiling of a holobiont comprises the steps of subjecting a sample from a holobiont to chromatography-tandem mass spectrometry to acquire sets of experimental mass spectra, matching the sets of experimental mass spectra against library mass spectra of known metabolites to identify likely candidate metabolites in the holobiont sample, calculating predicted mass spectrometry fragmentation patterns and / or predicted chromatographic retention times and / or predicted collision cross sections for likely candidate metabolites, matching the sets of experimental mass spectra against the predicted mass spectrometry fragmentation patterns and / or predicted chromatographic retention times and / or predicted collision cross sections, and using a similarity metric to quantify the relationship between the experimental mass spectra and the library spectra candidates, predicted mass spectra candidates, and predicted chromatographic retention times and / or collision cross sections to rank the candidates by their combined relationship to the experimental signals in order to identify metabolites present in the holobiont sample.
Owner:OLOBION SL