A data processing device performs a data process on a measured waveform obtained by a prescribed measurement of a sample. The data processing device includes an estimator, a calculator, and a display processor. The estimator estimates a predictive distribution of each peak shape for a corresponding one of a plurality of peak waveforms using a prescribed peak shape model, the plurality of peak waveforms being included in the measured waveform and being close to each other. The calculator calculates a predictive distribution of a quantitative indicator for each of the plurality of peak waveforms based on the predictive distribution of the peak shape estimated by the estimator. The display processor is operable to display the predictive distribution of the quantitative indicator calculated by the calculator.

Embodiments of estimating unknown proportions of a plurality of end-members in an unknown mixture are provided herein. One embodiment of a method of estimating unknown proportions of a plurality of end-members in an unknown mixture comprises receiving fingerprint data of a plurality of end-members and an unknown mixture comprising unknown proportions of the plurality of end-members; processing the fingerprint data of the plurality of end-members and the unknown mixture to generate peak height data of the plurality of end-members and the unknown mixture; and generating an estimate of the unknown proportions of the plurality of end-members in the unknown mixture by applying a Markov Chain Monte Carlo method to the peak height data of the plurality of end-members and the unknown mixture.

The peak detection method of the present invention is a method of detecting peaks from data of a graph representing change in measured value relative to a measurement variable, comprising: a wavelet transform step (S2) in which wavelet transform is performed on the aforementioned data using a mother wavelet having a single maximum value to find an evaluation function having said mother wavelet's scale and translation as parameters; and a peak candidate information acquisition step (S3 through S5) in which locations of peak candidates in the aforementioned data are found based on the translation at which said evaluation function has its maximum value, and the width of said peak candidates is determined based on the scale corresponding to said peak candidates. Performing wavelet transform makes it possible to detect peak candidates regardless of the strength or weakness of peaks, etc., and to determine the width of peak candidates, which serves as an index for discriminating whether or not the peak candidate is a true peak.

Provided is a mass spectrometer including: a prediction equation storage section 34 configured to store a plurality of prediction equations which respectively correspond to different kinds of isotopic ions originating from a compound, each prediction equation expressing a relationship between m/z of a monoisotopic ion of the compound and a ratio between the signal intensity at the monoisotopic ion of the compound and the signal intensity of an isotopic ion in a mass spectrum; a measurement section 1 configured to perform chromatograph mass spectrometry on a sample to collect data; a predicted mass spectrum creation section 33 configured to calculate a predicted value of the signal intensity ratio related to each isotopic ion, by applying, in the prediction equations, m/z information corresponding to a peak observed on a measured mass spectrum and information of a given charge state of the ion, and to create a predicted mass spectrum based on the predicted values; and a mass spectrum evaluation section 33 configured to evaluate the possibility that a plurality of peaks in the measured mass spectrum are peaks originating from one compound, by comparing the predicted mass spectrum and the measured mass spectrum.

An analytical data analysis system (2) is a system that identifies composition substances contained in the sample to be analyzed and non-composition substances that are not the composition substance contained in the sample to be analyzed by comparing a standard chromatogram and an analysis target chromatogram. The analytical data analysis system (2) includes a non-composition substance information holding part (12) holding identification information and information on a peak expression position on a chromatogram of substances that may exist as the non-composition substance, a chromatogram synthesis part (16) configured to synthesize the information held in the non-composition substance information holding part with the standard chromatogram in order to describe identification information and the peak expression position of the substances that may exist as the non-composition substance on the standard chromatogram in which the composition substances of the standard sample are described, and a chromatogram display part (18) configured to display the analysis target chromatogram together with the standard chromatogram synthesized by the chromatogram synthesis part (16) on the display device (6).

The method according to the present invention includes: a training sample measurement process (S1, S2) in which, for a food product belonging to the same kind as a determination target, a plurality of training samples individually labeled with a known state of quality are subjected to a measurement using a chromatograph mass spectrometer under the same analysis condition; a training sample data collection process (S3, S4) in which an index value related to the magnitude of a peak observed on an extracted ion chromatogram obtained by the measurement is acquired for each training sample, and the index value of the peak at each retention time common to the training samples is extracted; and a discrimination model creation process (S5-S7) in which a supervised training is performed to create a discrimination model, using, as the training data, the index value of the peak at each retention time common to the training samples acquired for each of the labeled training samples. Measurement data for an unknown sample is inputted into a discriminator based on the discrimination model, to obtain a quality discrimination result.

A data acquisition and analysis method for a mass spectrometer includes providing at least one ion source for generating ions, the generated ions containing ions of a substance to be analyzed; dividing the full mass-to-charge ratio range of the ions of the substance into several mass-to-charge ratio windows, feeding ions corresponding to different mass-to-charge ratio windows into a collision cell to fragment at least part of the corresponding ions, and recording mass spectra of the ions passing through the collision cell as corresponding product ion spectra; obtaining a mass-to-charge ratio window corresponding to the product ion spectra obtained by the searching; within the mass-to-charge ratio range of the obtained mass-to-charge ratio window, obtaining ion peaks from the product ion spectra obtained by the searching; and determining whether ions corresponding to the obtained ion peaks are precursor ions corresponding to the product ion spectra obtained by the searching.

Systems and methods are provided for calculating the area of a peak profile using information from one or more correlated peak profiles. One or more compounds are separated from a mixture over time using a separation device. Traces of the one or more compounds are monitored during the separation using a tandem mass spectrometer. A plurality of intensity measurements are received using a processor. A first peak profile for a compound of interest is detected from the plurality of intensity measurements for a first trace and one or more correlated peak profiles for the compound of interest are detected from the plurality of intensity measurements for one or more other traces using the processor. An area of the first peak profile is calculated based on the one or more correlated peak profiles using the processor.

Methods for focusing analyte peaks in liquid chromatography using a spatial temperature gradient are provided. Also provided are methods for focusing analyte peaks and improving resolution using a trap column upstream of a separation column. Further, methods are provided in which the trap column placed upstream of the separation column is packed with a temperature-sensitive polymer/copolymer, and a spatial temperature gradient is applied along the trap column for obtaining improved retentivity by trap column stationary phase, and overall improved resolution of analyte peaks.

A device including a chromatogram display section; a peak-specifying point detector automatically detecting a peak-beginning point on a displayed chromatogram; a peak-specifying point indicator allowing an operator to indicate, as the point in time of a peak-ending point, a point in time on a time axis of an orthogonal coordinate system; a peak-specifying-point candidate designator designating a point at which a straight line extending parallel to the intensity axis and passing through the point in time of the peak-ending point indicated by the peak-specifying point indicator intersects with the chromatogram and a point at which a straight line extending parallel to the time axis and passing through the peak-beginning point detected by the peak-specifying point detector intersects with the straight line extending parallel to the intensity axis and passing through the point in time of the peak-ending point; and a peak-specifying point selector allowing an operator to select either point.