1435 results about "Mass" patented technology

Disclosed are methods and systems for predictive classification of a sample's raw mass spectra, said spectra produced by mass spectrometry. Said predictive classification is performed by a trained large spectral model comprising, a self-supervised large foundational spectral model trained with unlabelled sample spectra from a plurality of sources, and fine-tuned with a task-specific model trained using labelled spectra.

The invention relates to the technical field of mass spectrum analysis, in particular to an analysis method and system for improving the spectrum quality of a mass spectrum. The method comprises the following steps: scanning a sample by using a mass spectrometer, collecting original mass spectrogram data, and preprocessing the original mass spectrogram data; based on the preprocessed original mass spectrum data, identifying potential peak positions through a multi-scale Gaussian fitting technology, and screening out candidate peaks by calculating the signal-to-noise ratio of each peak; fitting each screened candidate peak by using an asymmetric Gaussian function model, and describing the shape of the candidate peak; and constructing a mass offset correction model to correct the mass spectrum data, and performing super-resolution processing on the corrected mass spectrum data by using a convolutional neural network model. According to the design, peak fitting is carried out by adopting a multi-scale Gaussian fitting technology, a signal-to-noise ratio screening mechanism and an asymmetric Gaussian function model.

The invention provides a mass spectrum structure analysis method and device, a storage medium and a program product, and relates to the technical field of bioinformatics, and the method comprises the steps: calculating the similarity between each reference mass spectrum in a reference database and a to-be-analyzed target mass spectrum, screening at least one similar reference mass spectrum from the reference mass spectrums according to the calculated similarity; the reference database comprises a plurality of reference mass spectra and corresponding reference molecular structures; according to a preset mass spectrum structure analysis task instruction, the target mass spectrum, the similar reference mass spectrums and the corresponding reference molecular structures, generating prompt information; and inputting the prompt information into the large language model to determine a target molecular structure corresponding to the target mass spectrum. Therefore, a relatively good mass spectrum structure analysis effect is realized by combining the advantages of database retrieval and deep learning by utilizing the few-sample learning capability of the large language model.

The invention belongs to the field of mass spectrum imaging, and particularly provides an image segmentation method for a mass spectrum imaging image of an ESI source, and the method comprises the steps: (S1) dividing the mass spectrum imaging image into a plurality of mass spectrum imaging channels according to a mass-to-charge ratio; (S2) selecting a mass spectrum imaging channel where target ions are located, and preprocessing each pixel; (S3) carrying out preliminary segmentation on the spectrogram data; (S4) performing interval division on the mass spectrum data of the channel where the target ions of each pixel are located, calculating the lower area of each interval, selecting the central mass-to-charge ratio of each interval as the abscissa of the intensity value of each interval, and setting the intensity value of the interval with the ratio of the central mass-to-charge ratio to the highest intensity value lower than a set value as 0; (S5) analyzing, training and optimizing the transformed mass spectrum data; and (S6) the optimal combination model obtained in the step (S5) is used for classification of other pixel points of the mass spectrum imaging image, and an image segmentation result is obtained. The method has the advantages of accurate segmentation and the like, and is applied to mass spectrum imaging of the ESI source.

The invention discloses a standard volume-based mass spectrum signal calibration system and method, and belongs to the field of measurement, the standard volume-based mass spectrum signal calibration system comprises a standard flow generation system and a mass spectrum detection system.The standard flow generation system comprises a standard tank, a first valve, a fifth valve and a micro-leakage valve which are sequentially connected through a gas pipeline; a gas inlet pipeline, a film gauge and a first molecular pump set are connected to a gas pipeline connecting the first valve and the fifth valve in parallel, a second valve is installed on the gas inlet pipeline, and a fourth valve is installed at an inlet of the first molecular pump set. The mass spectrometry detection system comprises a vacuum chamber communicated with the micro-leakage valve through a gas pipeline, a mass spectrometer, a second molecular pump set and a full-scale gauge are connected to the vacuum chamber, and a gate valve is installed at an inlet of the second molecular pump set. The gas release rate can be calculated and continuously adjusted on the premise that a leak hole is not needed, and the problems that in the prior art, a standard leak hole is limited in application range, low-flux measurement is inaccurate, the nominal leak rate is prone to drifting, and cost is high are solved.

The invention belongs to the technical field of aircraft oil leakage monitoring, and relates to an aircraft oil leakage detection method based on a high-sensitivity mass spectrometry technology, and the method comprises the steps: obtaining a time-resolved mass spectrogram of aviation kerosene molecules in a sample testing stage, and storing the time-resolved mass spectrogram in a database; then oil gas molecules are captured at leakage-prone points of an aircraft pipeline system through a gas collection probe, the captured oil gas molecules are transmitted to an ion source end of a proton transfer reaction mass spectrometer through a negative pressure transmission system to be ionized to generate ions, and the ions are analyzed by a mass analysis system to obtain a mass spectrum; comparing the mass spectrogram obtained by analysis with a time-resolved mass spectrogram in a database, and judging whether leakage occurs or not; based on the method, the problems of insufficient anti-interference capability, difficulty in sample collection and the like of a high-sensitivity mass spectrum oil gas leak detection method can be solved in a targeted manner, and the functions of environmental interference suppression, efficient collection of oil gas molecules, improvement of spatial scanning resolution and the like can be realized at the same time.

The invention discloses a mass spectrometric detection method and system based on data twinning. The method comprises the following steps: acquiring original mass spectrometric data of a sample through mass spectrometric detection equipment; performing multi-stage intelligent mass spectrum data preprocessing on the original mass spectrum data; training the processed mass spectrum data by using a machine learning algorithm, and constructing a data twin model which is used for obtaining a mass spectrum analysis result; and inputting new mass spectrum data into the trained data twin model to obtain a mass spectrum analysis result. According to the invention, mass spectrum data are identified and classified, and specific chemical components in the sample are identified and quantitatively analyzed. By performing multi-stage intelligent mass spectrum data preprocessing on the original mass spectrum data, the quality and reliability of the data are improved, the accuracy of the data is improved, the mass spectrum data are analyzed through the data twin model, and the analysis efficiency of the mass spectrum data is improved.

Methods, devices, and systems for improving the quality of electrospray ionization mass spectrometer (ESI-MS) data are described, as are methods, devices, and systems for achieving improved correlation between chemical separation data and mass spectrometry data.

Methods for identifying a chemical structure of a compound based on mass spectrometry (MS) data using one or more computing devices are disclosed. The methods include receiving mass spectrometry (MS) data that includes a plurality of mass-to-charge values associated with fragments obtained from mass spectrometry performed on the compound, inputting the plurality of mass-to-charge values into a tokenizer trained to generate a plurality of tokens based on the plurality of mass-to-charge values, and determining one or more chemical structures of the compound based at least in part on the plurality of tokens.

The invention discloses a mass spectrometer electrometer based on a capacitance integrator, and belongs to the technical field of electrometers. Comprising a capacitance integrator, the capacitance integrator is connected with a voltage holding circuit, the voltage holding circuit is connected with an acquisition control circuit and an amplification circuit, and the amplification circuit is connected with the acquisition control circuit; and the acquisition control circuit controls electric signals input into the capacitance integrator, the voltage holding circuit and the amplifying circuit through an I / V conversion control method, so that I / V conversion is completed. The capacitance integration is used for completing I / V conversion, the problem of high-resistance forbidding can be solved, meanwhile, compared with high-resistance conversion, the capacitance integration is adopted, the temperature stability of the electrometer is improved, and noise is reduced.

The invention relates to the technical field of vacuum measurement, in particular to a device for expanding the linear range of mass spectrometry measurement, which comprises a gas transmission pipeline, an electromagnetic valve, a small hole and a mass spectrometer, and is characterized in that the front end of the gas transmission pipeline is used for allowing a sample to be measured to enter, and the rear end of the gas transmission pipeline is connected with the mass spectrometer; the middle part of the gas transmission pipeline is divided into three channels, namely a first gas transmission pipeline, a second gas transmission pipeline and a third gas transmission pipeline; the first electromagnetic valve and the first small hole are sequentially arranged on the first gas transmission pipeline, the second electromagnetic valve and the second small hole are sequentially arranged on the second gas transmission pipeline, and the third electromagnetic valve and the third small hole are sequentially arranged on the third gas transmission pipeline. According to the method, manual dilution or segmented sample injection is not needed, a wide concentration range can be covered by single analysis, more than 60% of time cost is saved, and measurement in a dynamic range of 106 is realized.

The invention provides a 13C and 15N stable isotope labeled polypeptide abundance determination method based on a high-resolution mass spectrum, and belongs to the technical field of high-resolution mass spectrum determination. The determination method comprises the following steps: selecting a certified standard substance to calculate the system deviation delta 1 of the high-resolution mass spectrometer; calculating a theoretical relative deviation delta 2 of 13C and 15N isotopes in the 13C and 15N stable isotope labeled polypeptide according to a formula 2; collecting and recording a mass spectrum signal of a to-be-measured sample, and calculating to obtain an actual measurement relative deviation delta 3 of the to-be-measured sample; and when delta2 > delta3 > delta1, calculating the abundance value of the corresponding isotope label according to a formula 3 and a formula 4. According to the method disclosed by the invention, the flow injection sample is directly detected by adopting the high-resolution mass spectrometry, so that the detection speed is high, the high resolution is ensured, and the detection time is saved; only the response intensity and the m / z value of a target ion peak are needed for the analysis of a mass spectrum, and the operation is simple and convenient.

Systems or techniques are provided for facilitating intelligent maintenance for scientific instruments. In various embodiments, a scientific instrument can comprise a chromatograph-equipped mass spectrometer. In various aspects, the scientific instrument can determine, based on an electronic counter or readback sensor associated with the chromatograph-equipped mass spectrometer failing to satisfy a threshold, whether performance of a maintenance task on the chromatograph-equipped mass spectrometer is warranted. In various instances, the scientific instrument can schedule, in response to a determination that the performance of the maintenance task is warranted, a time or date for the performance of the maintenance task, wherein the time or date can be predicted by a machine learning model based on an operational history of the chromatograph-equipped mass spectrometer. In various cases, the scientific instrument can prepare for the performance of the maintenance task, by adjusting, prior to the time or date, actuatable hardware of the chromatograph-equipped mass spectrometer.

Disclosed are methods for detecting and quantifying target analytes in a sample by mass analysis that include detecting the presence of ions of the target analyte in the sample and quantifying the amount of the target analyte. The methods can include one or more standards (e.g., internal and / or external standards) that may be labelled (e.g., isotopically labelled).

The invention relates to a detection method for determining isotope abundance of a 15N or 18O labeled nitrate sample by using an organic mass spectrum. The detection method comprises the following steps: (1) dissolving the 15N or 18O labeled nitrate sample in a methanol aqueous solution; (2) taking the supernatant, filtering with a filter membrane, and diluting with a methanol aqueous solution to obtain a solution to be detected; and (3) detecting the solution to be detected by using a high-resolution liquid chromatograph-mass spectrometer, selecting a mass spectrum in a peak appearance time window, recording relative mass spectrum signal intensities with mass-to-charge ratios of 61.988 and 62.985, and calculating to obtain the 15N isotope abundance. Or recording the relative mass spectrum signal intensities with the mass-to-charge ratios of 61.988, 63.993, 65.997 and 68.001, and calculating to obtain the abundance of the < 18 > O isotope. Compared with the prior art, the method has the advantages that the sample pretreatment time is greatly shortened, the economic cost is low, and the test result is accurate.

The invention discloses a method for detecting trace elements in a GH4169 high-temperature alloy by using secondary ion mass spectrometry, which specifically comprises the following steps: A1, firstly, carrying out necessary pretreatment on a GH4169 high-temperature alloy sample to remove surface pollution and an oxide layer; a2, selecting a time-of-flight secondary ion mass spectrometer, setting proper analysis parameters, and selecting a double-plasma O2 + ion source. The invention relates to the technical field of metal material trace chemical component analysis. According to the method for detecting the trace elements in the GH4169 high-temperature alloy by using the secondary ion mass spectrometry, a sample pretreatment process of the GH4169 high-temperature alloy is optimized, a double-plasma O2 + ion source and a low-energy electron gun charge compensation system of a time-of-flight secondary ion mass spectrometer are innovatively configured, deep analysis and a three-dimensional reconstruction algorithm are combined, and the trace elements in the GH4169 high-temperature alloy are detected. The sensitivity, the spatial resolution and the data reliability of trace element detection are obviously improved.

To improve the performance of a mass spectrometer.SOLUTION: An ion trap type mass spectrometer that ionizes a sample adhering to a test object and separates ions on the basis of the mass and charge, comprises: a heating unit 1 which heats and vaporizes a sample; a sample introduction tube 10 which introduces the sample vaporized by the heating unit 1 to an ion source 15; the ion source 15 which applies a charge to the sample; a container 210 whose inside is in the vacuum state; a first pore 51 which introduces the sample ionized by the ion source 15 to the container 210; an ion trap unit 300 which is provided in the container 210; and a second pore 71, an intermediate lens 90 and an adjustment lens 110 which are sequentially provided between the first pore 51 and the ion trap unit 300 and transports the ions being the sample introduced to the container 210 to the ion trap unit 300. In the adjustment lens 110, the amount of ions passing through the adjustment lens 110 is controlled by a control unit connected to the mass spectrometer.SELECTED DRAWING: Figure 1

The invention relates to the technical field of mass spectrometer stability detection, in particular to clinical mass spectrometer key performance stability detection equipment which comprises a box body, a box cover is hinged to the top of the box body, a height adjusting mechanism is fixedly connected to the middle of the bottom in the box body, and a buffer mechanism is hinged to the top of the height adjusting mechanism. By arranging the buffering mechanism, in the carrying process, the side buffering assembly on each face in the frame body groove body plays an important role, when the device body is impacted and moves towards one side, the side buffering spring on the side is extruded for preliminary buffering, the spring on the other side is stretched for further buffering, and no matter which direction is impacted, the buffering effect is good. Compared with the prior art, the mass spectrometer stability testing device has the advantages that the device can play a good buffering and protecting role in the mass spectrometer stability testing process, obviously, the device is convenient to carry and use flexibly, can conveniently cope with mass spectrometer stability tests in different scenes during use, has good protection performance, and can better adapt to the mass spectrometer stability tests due to the height-adjustable design.

Systems or techniques are provided for facilitating intelligent maintenance for scientific instruments. In various embodiments, a scientific instrument can comprise a chromatograph-equipped mass spectrometer. In various aspects, the scientific instrument can determine, based on an electronic counter or readback sensor associated with the chromatograph-equipped mass spectrometer failing to satisfy a threshold, whether performance of a maintenance task on the chromatograph-equipped mass spectrometer is warranted. In various instances, the scientific instrument can schedule, in response to a determination that the performance of the maintenance task is warranted, a time or date for the performance of the maintenance task, wherein the time or date can be predicted by a machine learning model based on an operational history of the chromatograph-equipped mass spectrometer. In various cases, the scientific instrument can prepare for the performance of the maintenance task, by adjusting, prior to the time or date, actuatable hardware of the chromatograph-equipped mass spectrometer.

A method of mass spectrometry comprising: a) providing a mass spectrometer having a time of flight (TOP) mass analyser: b) performing a survey scan comprising separating a packet of precursor ion species and mass analysing ions so as to obtain first mass spectral data: c) determining a time window over which one of the precursor ion species. or fragment or product ions derived therefrom, were mass analysed: d) separating another packet of precursor ion species and mass analysing ions so as to obtain second mass spectral data. wherein the pusher of the TOP mass analyser is pulsed according to a plurality of consecutive pulse sequences during a plurality of respective pulse sequence time periods. wherein each pulse sequence consists of consecutive pushes that are arranged such that the duration between any pair of pushes in the pulse sequence is different to the duration between any other pair of pushes within the pulse sequence: f) selecting mass spectral data, from the second mass spectral data, that was obtained during a time period corresponding to said time window of the survey scan, so as to obtain selected data; g) repeating steps d) to f) at least one further time such that multiple sets of said selected data are obtained; combining said multiple sets of selected data and decoding the combined data to obtain mass spectral data representative of the mass to charge ratios of the ions detected by the TOP mass analyser.

The invention provides a mass spectrometer operation state monitoring method, system and device and a medium, and relates to the technical field of fault monitoring, and the method comprises the steps: collecting environment parameters in a mass spectrometer operation environment, carrying out the vacuum degree influence analysis of a mass spectrometer according to the environment parameters, and obtaining vacuum degree influence parameters; analyzing the mass axis offset influence of the mass spectrometer according to the environmental parameters to obtain mass axis offset parameters; testing to obtain an actual vacuum degree influence parameter and an actual mass error parameter of the mass spectrometer, performing state influence verification by combining the vacuum degree influence parameter and the mass axis offset parameter, and processing to obtain a vacuum verification coefficient and a mass verification coefficient; and according to the vacuum verification coefficient and the quality verification coefficient, performing fusion state anomaly analysis on the vacuum degree influence parameter and the quality axis offset parameter to obtain a state anomaly coefficient, and performing fault judgment and early warning. The technical problem that fault early warning is not timely in the monitoring process of the operation state of the mass spectrometer in the prior art is solved.

Known mass spectral data of a library of spectra corresponding to known compounds or known mass spectral data determined from a database of known compounds are compressed using a neural network encoder, producing a group of corresponding compressed known representations of known mass spectral data. Experimental mass spectral data of an experimental mass spectrum is compressed using the neural network encoder, producing a compressed experimental representation of the experimental mass spectral data. The experimental representation is compared to the group of known representations and each comparison is scored. At least one comparison with a score above a predetermined score threshold is selected. A known compound is determined from the selected at least one comparison. The known compound is identified as a compound of the experimental spectrum.

The invention relates to the technical field of mass spectrometers, and discloses a mass spectrometer tuning method and device, electronic equipment, a storage medium and a program product, and the method comprises the steps: obtaining a tuning parameter data set of a target mass spectrometer, the tuning parameter data set comprising a plurality of tuning parameters and a parameter range corresponding to each tuning parameter; obtaining an optimization target of the target mass spectrometer; based on the tuning parameter data set, the optimization target and a pre-constructed constrained multi-target Bayesian optimization framework, predicting an optimal tuning parameter combination of the optimization target, the optimal tuning parameter combination being used for tuning the target mass spectrometer; the constrained multi-objective Bayesian optimization framework combines Bayesian optimization and multi-objective optimization. According to the invention, multi-objective optimization is carried out based on the constrained multi-objective Bayesian optimization framework, the optimal tuning parameter combination can be automatically generated, simultaneous tuning of multiple parameters of the mass spectrometer is realized, and the tuning performance and precision of the mass spectrometer are improved.

The invention discloses a mass spectrum-based maternal metabolite structure labeling method, which comprises the following steps of: inputting a structure SMILES character string of a maternal metabolite, and outputting a metabolite structure and a reaction type of the metabolite structure; calculating the mass-to-charge ratios of all output metabolites in different adduct ion forms, and performing correlation matching and annotation on the mass-to-charge ratios and a pre-constructed metabolite peak table to obtain candidate metabolites and candidate metabolite adduct ion forms; performing multi-dimensional scoring on the obtained candidate metabolites; screening the metabolite list according to a set filtering rule in combination with scores of multiple dimensions; and outputting annotation information and structure information of the metabolites in the peak table to a file, wherein the annotation information comprises a reaction type, an adduct ion form, a multi-dimensional score and a structure. The invention further discloses a labeling system and application for implementing the labeling method.

The invention relates to a sample treatment method for selectively removing glycosyl from glycosphingolipid through photocatalysis and a mass spectrometric detection method. The sample treatment method specifically comprises the following steps: (1) dissolving a sample in an alkaline protic solvent; (2) dispersing titanium dioxide particles; and (3) carrying out photocatalytic reaction under ultraviolet irradiation, and centrifuging to obtain a sample solution subjected to photocatalytic treatment. The mass spectrometric detection method specifically comprises the following steps: injecting a sample solution subjected to photocatalysis treatment into a mass spectrum, carrying out primary mass spectrometric detection, and carrying out comparison data analysis on the sample solution subjected to photocatalysis treatment and a sample extracting solution not subjected to photocatalysis treatment, a primary mass spectrum peak which is possibly a glycolipid decomposition product is screened through comparison and analysis results, and secondary mass spectrum detection is further carried out, so that the accurate molecular structure of glycolipid is analyzed. According to the method, the glycosyl head of glycolipid can be selectively, rapidly and efficiently removed in the presence of complex lipidomes, subsequent mass spectrum detection analysis is carried out, glycolipid spectrum peaks in complex mass spectrum peaks can be effectively, rapidly and accurately found out by comparing the mass spectrum peaks before and after removal, and the detection result is accurate. Important chemical information is provided for rapid locking of correct candidate substances in the first-level mass spectrum qualitative process, and meanwhile, the glycolipid decomposition product can obtain carbon chain structure information which is richer than that of original glycolipid to assist qualitative analysis.

The invention relates to the technical field of mass spectrometers, and particularly provides a multi-channel detection method of a non-continuous sample injection mass spectrometer, which comprises the following steps: feeding a plurality of compounds of a target sample into an ion mass analyzer; screening a plurality of target ions of the ion flow of the compound through a preset multi-channel screening waveform; according to the method, target ions in an ion trap are fragmented and analyzed one by one according to a sequence from low frequency to high frequency and a mass-to-charge ratio from small to large through a multi-channel resonance signal of a preset frequency band, and a mass spectrum containing a plurality of target ions is obtained. Therefore, the problems of long analysis time and low analysis efficiency due to the fact that mass spectrometry of only one target ion can be realized at a time when a non-continuous sample injection mass spectrometer in related technologies analyzes the target ions and the multiple target ions need to be analyzed one by one when the multiple target ions are analyzed are solved.

The invention provides a metabolite qualitative annotation quality evaluation method based on high-resolution mass spectrum simulation. The metabolite qualitative annotation quality evaluation method comprises the following steps: collecting human serum sample mgf data measured by different instrument platforms; determining the distribution characteristic and the intensity mode of the mass-to-charge ratio; constructing a high-resolution mass spectrum data model based on mass spectrum characteristic quantity, adjacent m / z difference and intensity distribution; constructing a high-resolution mass spectrum simulation database of hundreds of thousands of metabolites with similarity and difference; constructing a strong interference strategy and a weak interference strategy, and simulating mass spectrum data change possibly encountered in an actual experiment; searching and evaluating an undetermined property spectrum under the interference model by adopting eight similarity evaluation methods; factor level analysis and range analysis are adopted to deeply discuss the internal relation between the scoring algorithm and the mass spectrum characteristics.

The invention discloses an ultratrace mercury isotope analysis method, and relates to the technical field of environmental analysis. The method comprises the following steps: purging a liquid sample to be detected by nitrogen in a stannous chloride atmosphere, and trapping and concentrating mercury into a gold trapping tube; pyrolyzing the pyrolytic gold trapping tube to release mercury vapor; pyrolytic mercury vapor and thallium isotope internal standard aerosol are mixed to serve as a sample injection sample, and the sample injection sample is introduced into a multi-receiver inductively coupled plasma mass spectrometry; acquiring a mercury instantaneous signal and a thallium isotope signal; and calculating the mercury isotope ratio by adopting least square linear regression fitting in combination with a thallium internal standard ratio correction algorithm. According to the method, the instantaneous mercury isotope signal is generated by online combination of gold trapping and multi-receiver inductively coupled plasma mass spectrometry, the instantaneous signal is strategically collected and processed, the determination concentration of isotope analysis can be greatly reduced, the sensitivity of the method is remarkably improved, and direct determination of mercury isotope composition in a water sample with the concentration of 10 ng L <-1 > is met.

The present disclosure relates to the field of mass spectrometry, and particularly provides a method for determining a chemical structure of a lipid and an ion mobility-tandem mass spectrometer. The method for determining a chemical structure of a lipid includes: an ionization step of ionizing a sample to obtain sample ions; an ion mobility-based separation step of separating target lipid ions from the sample ions based on ion mobility; a first dissociation step of dissociating the target lipid ions with dissociation energy adjusted to break a first chemical bond of the target lipid ions; a mass-based selection step of selecting the target lipid ions, whose first chemical bond is broken, based on a mass number to obtain fragment ions; a second dissociation step of dissociating the fragment ions to at least break a second chemical bond of the fragment ions which has bond energy higher than the first chemical bond, to obtain diagnostic ions; and a mass analysis step of performing a mass analysis on the diagnostic ions.

A method of calibrating a mass spectrometer 10 is provided. The method comprises generating calibration ions from an ion source 20. The calibration ions are transported from the ion source 20 to a mas