At least one stable isotope reagent is added to each biological sample and standard sample to prepare biological samples for analysis and standard sample for analysis. The quality of the biological samples is evaluated using data of one set of biological samples for analysis composed of a plurality of biological samples for analysis. Besides, the quality of a pretreatment and/or analysis of each set of samples for analysis is evaluated using data obtained by analyzing the standard sample for analysis before and after an analysis of one set of samples for analysis. An abnormality in a chromatograph or mass analyzer used for the analysis of one set of samples is evaluated by the data obtained by analyzing a sample for device evaluation before and after the analysis of one set of samples for analysis. Thus, the quality of data obtained by chromatographic mass spectrometry on biological samples is comprehensively evaluated.

The invention provides an aromatic polysulfone including an aromatic polysulfone having at least one highly polar functional group at its terminus, wherein in the aromatic polysulfone, an area of a signal attributed to the aromatic polysulfone having a highly polar functional group with respect to a total area of all signals attributed to the aromatic polysulfone in a chromatogram obtained by measurement through a gel permeation chromatography method under the following conditions is 0.1% or more and 11% or less, wherein the sample injection volume is 5 L, column is Shodex KF-803 manufactured by Showa Denko K.K., column temperature is 40 C., eluent is N,N-dimethylformamide, eluent flow rate is 0.5 mL/min, detector is ultraviolet-visible spectrophotometer (UV), and detection wavelength is 277 nm.

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.

When chromatogram data for a target sample have been acquired, a peak position estimator determines an estimated result of the position of the starting and/or ending point of a peak as well as the confidence value representing the reliability of the estimation, using a trained model stored in the trained model storage section. Normally, a plurality of estimated results of the starting point and/or ending point of the peak are acquired for one peak. A peak information correction processor identifies a candidate having the highest confidence as a prime candidate, and superposes a plurality of candidates including the prime candidate, with their respective confidence values, on a displayed chromatogram. An operator referring to the confidence values selects a peak which needs close checking or correction, and corrects the starting point and/or ending point of the selected peak, for example, by selecting and indicating a candidate other than the prime candidate.

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.

A method and apparatus are provided for characterizing a product sample for example in comparison to a reference sample using a sensor such as a gas chromatograph or a MOS sensor. This characterization may comprise an indication of whether or not the product sample conforms to a quality criterion. The comparison of the sensor output measurements for the product sample is compared to maximum and minimum value curves, which may be derived from measurements of the reference sample, whereby adjacent samples outside the envelope defined by these maximum and minimum values are grouped together. A dissimilarity index may be determined for the anomalous values as a whole, or on a per group basis. The groups may be classified depending on the shape they describe, in particular the presence, or not, of peaks, and correspondingly the shape of the corresponding part of the envelope. These determinations may then be used as the basis of the conformity indication, and also the basis for attempting to identify the cause of any anomalies, in particular the identification of foreign components.

Peaks are detected on a mass chromatogram at multiple m/z ratios characterizing a target component, and the detected peaks are classified into groups according to their occurrence time. The measured mass spectrum is acquired for each group, the measured mass spectrum and standard mass spectrum of the target component are matched for each m/z, and the standard mass spectrum is normalized by multiplying it by the same scale factor for all the m/z ratios such that it does not exceed the peak intensities on the measured mass spectrum. The quantitation ion m/z peak intensity on the normalized standard mass spectrum is then examined, and if this intensity exceeds a preset threshold and the confirmation ion ratio determined based on the measured mass spectrum obtained for the target component is outside a reference range, then that target component is taken as a narrowed result candidate.

A method for operating a data processing system to find peaks in a mass spectrum that includes an ordered set of measurements of the abundances of species as a function of the mass/charge ratio of the species is disclosed. The method includes selecting a candidate blob that has a plurality of blob peaks from the mass spectrum. The data processing system selects a candidate blob peak for characterization. The candidate blob peak is approximated by a first species peak using a species peak model having a plurality of parameters by fitting the species peak model to a portion of the blob that has values that are substantially free of contributions from other species peaks that overlap with the first species peak and that are not represented by the species peak model. The first species peak is then subtracted from the candidate blob.

The invention provides an aromatic polysulfone including an aromatic polysulfone having at least one highly polar functional group at its terminus, wherein in the aromatic polysulfone, an area of a signal attributed to the aromatic polysulfone having a highly polar functional group with respect to a total area of all signals attributed to the aromatic polysulfone in a chromatogram obtained by measurement through a gel permeation chromatography method under the following conditions is 0.1% or more and 11% or less, wherein the sample injection volume is 5 L, column is Shodex KF-803 manufactured by Showa Denko K.K., column temperature is 40 C., eluent is N,N-dimethylformamide, eluent flow rate is 0.5 mL/min, detector is ultraviolet-visible spectrophotometer (UV), and detection wavelength is 277 nm.

There are provided a data processing device for chromatograph and a data processing method for chromatograph which allow a peak to be desirably checked. A peak (correction target peak (P1)) whose intensity exceeds a predetermined threshold in a chromatogram at a target wavelength (1) is corrected based on correction reference values (height (H1) and area (A1) of a peak (P11)) and a sensitivity coefficient (R=I1/I2), and the chromatogram after correction is displayed or printed. Therefore, even if the correction target peak (P1) is saturated, display or printing may be performed in a state where correction has been performed so that the chromatogram at the peak (P1) is not cut off in the middle. Accordingly, at the time of display or printing of the chromatogram, a fine peak may be prevented from becoming too small, and also the correction target peak (P1) may be prevented from being cut off in the middle, and thus the peaks may be desirably checked.