The present invention relates to a method for determining the logarithmic reduction value LRV of a size-exclusion filter for a particle of a process solution, which particle is to be clarified, the size-exclusion filter being protected from a blocking adsorbing species present in the process solution by a process adsorber which is connected upstream in series.

A data processing method for separating peaks of a plurality of components overlapping on a chromatogram from each other using actual data of a three-dimensional chromatogram including a chromatogram and a spectrum acquired by chromatographic analysis on a sample. The data processing method includes an adjustment target peak acquisition step of obtaining a plurality of adjustment target peaks by applying, to the chromatogram, a peak model function prepared in advance to approximate a waveform of the chromatogram, and an adjustment target peak adjustment step of setting a plurality of the adjustment target peaks obtained in the adjustment target peak acquisition step as initial values before adjustment, and repeating adjustment of the adjustment target peaks until pseudo data of a three-dimensional chromatogram on the sample obtained by combining the adjustment target peaks after adjustment is similar to the actual data.

A sample measurement device includes a measurement unit (1) configured to measure a sample, and a controller (2) configured to analyze a measurement result of the measurement unit. The controller (2) is configured to estimate and acquire a measurement result under another measurement condition using a model formula based on measurement results under a plurality of measurement conditions with different measurement parameter conditions, and estimate a distribution of a measurement quality indicator with respect to a measurement parameter based on the estimated measurement result.

The present invention relates to a method for metabolite sampling and analysis for reproducibly sampling as many metabolites as possible in a urine sample without changing to metabolites. The method has effects of presenting a biomarker detection method according to the sex or the like, by establishing optimal conditions for metabolite sampling in urine samples and presenting a metabolite comparison analysis method between different groups on the basis of the optimal conditions.

Exemplary embodiments provide methods, mediums, and systems for analyzing spectrometry and/or chromatography data, and in particular to techniques to improve the reproducibility of results of spectrographic and/or chromatographic experiments. For example, some embodiments provide techniques for normalizing mass spectrometry (MS) and/or liquid chromatography (LC) data across different experimental devices, allowing data from different cohorts to be directly compared. To this end, exemplary embodiments provide a reliable, reproducible target library usable across different platforms, laboratories, and users. One embodiment leverages statistical techniques to select experimental parameters configured to reduce or minimize the chance of misidentifying a target molecule. Another embodiment leverages the law of large numbers to produce a composite product ion spectrum usable across different experiments. The composite product ion spectrum allows regression curves to be generated, where the regression curves can be used to normalize an experimental mass spectrum.

Methods are described for the automatic determination and correction of retention time shift of a MS data set relative to a control data set, to correct for retention time drifts endemic to targeted LCMS analyses. In an embodiment, a 2D grid of periodic MS spectra versus time is collected for a control experiment, and RT windows are determined with an additional set of unscheduled mass spectral analyses. During successive experiments, spectra from periodic MS scans are used to determine the correspondence between the current time and the time in the control experiment. The active set of MSn scans to be acquired by the instrument is then determined as the scans with adjusted retention time windows that bracket the corrected retention time.

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.

Methods are described for the automatic determination and correction of retention time shift of a MS data set relative to a control data set, to correct for retention time drifts endemic to targeted LCMS analyses. In an embodiment, a 2D grid of periodic MS spectra versus time is collected for a control experiment, and RT windows are determined with an additional set of unscheduled mass spectral analyses. During successive experiments, spectra from periodic MS scans are used to determine the correspondence between the current time and the time in the control experiment. The active set of MSn scans to be acquired by the instrument is then determined as the scans with adjusted retention time windows that bracket the corrected retention time.

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.

To reduce an arithmetic processing load or an influence of noise at the time of virtual curve calculation processing, provided is a data processing device for a chromatograph, which is configured to execute data processing based on plot data measured by using a chromatograph, the data processing device including a virtual curve calculation data generator configured to obtain a smaller number of pieces of virtual curve calculation data than a number of pieces of the measured plot data; and an arithmetic processor (163) functioning as a virtual curve calculator configured to obtain a virtual curve based on the virtual curve calculation data.