A method, apparatus, and computer-readable storage medium for analyzing sample data from a component separation/mass spectrometer system. A profile plot is formed for each sample, each having retention time and intensity axes, the intensity being represented as a function of retention time for a selected sample ion mass. An intensity peak arrangement, including at least one identifying peak, each having a peak range and characteristic intensity, is identified for a selected ion in the profile plot for each sample. An orthogonal plot, corresponding to the profile plot, for each sample is formed, extending along the retention time axis perpendicularly to the intensity axis. The characteristic intensity of each of the at least one identifying peak is represented on the retention time axis of the orthogonal plot with gradated indicia.

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.

A retention index is calculated based on a detection time (more specifically, retention time) of a compound. A molecular weight range and a number-of-carbon-atoms range are specified based on the retention index. A search range is determined by the molecular weight range. A molecular peak searcher searches for a molecular peak in the search range which is set on a mass spectrum of the compound. A composition estimator estimates a composition of the compound based on an accurate mass specified from the molecular peak. In this process, the number-of-carbon-atoms range is taken into consideration.

Methods and systems for assessing a quality of mass analysis data generated by a mass analysis device, including collecting mass spectrometry data for a given compound, deriving a measured isotope profile based on the collected mass spectrometry data, determining a predicted isotope profile, determining a first quality score for the mass analysis data, the first quality score being based on a relationship between an intensity of the main peak and intensities of the one or more isotope peaks, determining a second quality score for the mass analysis data, the second quality score being based on a signal-to-noise ratio of the mass analysis data, determining an overall quality score as a combination of the first quality score and the second quality score, and assessing a quality of a compound library based on the determined overall quality score.

A method, apparatus, and computer-readable storage medium for analyzing sample data from a component separation/mass spectrometer system. A profile plot is formed for each sample, each having retention time and intensity axes, the intensity being represented as a function of retention time for a selected sample ion mass. An intensity peak arrangement, including at least one identifying peak, each having a peak range and characteristic intensity, is identified for a selected ion in the profile plot for each sample. An orthogonal plot, corresponding to the profile plot, for each sample is formed, extending along the retention time axis perpendicularly to the intensity axis. The characteristic intensity of each of the at least one identifying peak is represented on the retention time axis of the orthogonal plot with gradated indicia.

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.

An analysis assistance device includes a chromatogram generator that generates a chromatogram using measurement data obtained from an analysis device, an area calculator that calculates an area percentage of each peak included in the chromatogram, a determiner that determines a separation state of each peak included in the chromatogram, and an analysis assistance information outputter that outputs analysis assistance information to a display. The analysis assistance information outputter includes a chromatogram outputter that outputs the chromatogram generated by the chromatogram generator to the display and also outputs information to display one peak in an identified manner when the one peak has an area percentage of not less than a predetermined threshold value, and the determiner determines that the one peak is an unseparated peak.

A method for anomaly detection and diagnosis in a chromatography system including a sample handling unit, a chromatographic separation unit, and a detection unit is disclosed. The method can include performing, with the chromatography system, a chromatography analysis of a sample to obtain a chromatogram of the sample, the sample including a known quantity of a reference standard. The method can also include determining peak information corresponding to the reference standard in the chromatogram and determining whether the peak information conforms with an expected response of the chromatography system associated with the reference standard. If the peak information does not conform with the expected response, the method can include determining that there is an anomaly in the operation of the chromatography system and diagnosing a cause of the anomaly as relating to the operation of at least one the sample handling unit, the chromatographic separation unit, and the detection unit.

A waveform analytical device 4 which analyzes a target waveform which is a chromatogram or an optical spectrum includes a waveform division unit 54 configured to divide the target waveform into a plurality of partial waveforms, a determination unit 55 configured to determine whether each of the plurality of partial waveforms of the target waveform is a peak portion using a learned model created by machine learning using a plurality of sets of a plurality of partial waveforms created by dividing a reference waveform having a peak portion whose position is known, and a classification unit 56 configured to classify the target waveform into a peak region where the peak portion continues and a non-peak region other than the peak region based on a determination result from the determination unit.

First data includes chromatogram data consisting of the retention time and the signal intensity of transmitted/absorbed light acquired. Second data is three-dimensional data consisting of the retention time, mass-to-charge ratio and signal intensity. A first retention-time range where a target peak is present and the waveform of the target peak are determined in a chromatogram created from the first data. The number of component peaks within a second retention-time range which corresponds to the first retention-time range in a three-dimensional graph created from the second data is acquired as a measured component-peak number. Model functions whose number equals the measured component-peak number are created, each function involving a peak-width variable representing the width of a component peak. The model functions are gradually modified by adjusting their peak-width variables until the degree of similarity in waveform between the target peak and a model peak expressed by those functions exceeds a threshold.