Methods for transferring a carbon dioxide based separation procedure from a reference chromatographic system to a target chromatographic system involve alternative techniques for determining system pressure drops not attributable to the column. One technique involves leveraging experimental chromatography to develop a correction factor that is a function of at least one correction coefficient and at least one ratio of the differential analyte retention time to the retention time in the reference system. Another technique involves leveraging other experimental measurements of tubing pressure drops under various condition to develop a lookup table that can be used to identify likely tubing pressure drops in the target system. A third technique leverages knowledge of the separation procedure and the target system and the likely nature of the relevant flow to calculate tubing pressure drops in the target system.

An analytical method and an analytical system capable of more accurate analysis, in which a sample is analyzed by a capillary electrophoresis technique in which a voltage is applied to a sample solution introduced to a micro flow path, a separation analysis is performed for a component contained in the sample solution, and an optically measured value corresponding to an elapsed time after starting a measurement is measured. The analytical method comprises: a process of determining an interface arrival time point, based on the optically measured value when an interface between the sample solution and a migration liquid reaches a predetermined measurement position in the micro flow path; and a process of identifying the component contained in the sample solution using the optically measured value at the elapsed time after the interface arrival time point.

An exemplary chromatographic alignment system accesses a target file including data representative of a plurality of chromatographic features detected from a first sample and a reference file including data representative of a plurality of chromatographic features detected from a second sample. The system identifies, based on the target and reference files, a distinct retention time offset value for each chromatographic feature included in a first subset of the plurality of chromatographic features detected from the first sample. The system determines, based on the identified distinct retention time offset values for the chromatographic features included in the first subset and on a machine learning model, a distinct predicted retention time offset value for each chromatographic feature included in a second subset of the plurality of chromatographic features detected from the first sample. The system assigns the distinct predicted retention time offset value for each chromatographic feature included in the second subset.

A peak detection unit collects peak information by executing peak detection on data obtained by performing LC/MS analysis on a plurality of specimens. A same-component candidate extraction unit extracts peaks between which retention time difference and m/z value difference are equal to or smaller than an allowable value among two or more peaks for specimens different from each other, and a spectrum similarity determination unit calculates similarity between mass spectra corresponding to the two or more peaks, respectively. When the similarity is equal to or larger than a predetermined value, it is determined that the two or more peaks are attributable to the same component, and a retention-time and m/z-value correction unit performs correction to eliminate any difference between the retention times or m/z values of peaks. A data array table production unit produces a data array table based on peak information after the retention time and m/z value correction.

The present technology relates to a method and instrument for classifying a sample. The method collects raw data from an analytical instrument (e.g., LC-MS), quantifies consistency parameters from the raw chromatographic data (e.g., peak detection) by assigning criteria and determining probability ratios, and constructs a learning model quantitation step by weighing the presence, absence, or modulation of one or more factors of the one or more samples against a decision criterion for positivity. The method can then apply the learning model to an unknown sample to detect the presence, absence, or modulation of one or more factors in the unknown sample such as the presence, absence, or modulation of a disease state or multiple disease states.

There is provided a method of analysis of mass spectrometry data comprising obtaining raw experimental mass spectrometry data; performing a first deconvolution of the raw experimental mass spectrometry data using a deconvolution algorithm, a wide first input parameter set, and a wide first output parameter set to obtain a deconvolved output; obtaining discrete peak data from the deconvolved output; simulating raw data for a first peak of the discrete peak data to obtain reference simulated raw discrete data; simulating raw data for a second peak of the discrete peak data to obtain suspect simulated raw discrete data; and determining whether the second peak is likely an artefact or indicative of a mass by comparing the suspect simulated raw discrete data with the reference simulated raw discrete data.

A chromatographic data system processing apparatus performs data processing based on plot data measured by a chromatograph. The chromatographic data system processing apparatus includes a virtual curve calculation portion which obtains a virtual curve based on the measured plot data, a tentative feature point acquisition portion which obtains a tentative feature point based on the obtained virtual curve, and an actual plot data feature point extraction portion which extracts an actual plot data feature point corresponding to the tentative feature point from the measured plot data.

A computer implemented method for compressing mass spectrometry data, the method comprising decomposing the mass spectrometry data of a mass stream emitted from a separation device as a function of a separation parameter into a plurality of mass traces, wherein the mass spectrometry data are generated by analysis in a mass spectrometer; identifying erroneous mass traces in the plurality of mass traces by applying an event detection algorithm to each of the plurality of mass traces; and forming a compressed version of the mass spectrometry data from the mass traces and the mass spectrometry data corresponding to the identified erroneous mass traces.

A waveform data processing device 30 capable of accessing a storage device 40 for storing data on an observed waveform such as a chromatogram, information on a starting point and an ending point of a peak cluster consisting of a plurality of peaks close one another present on the observed waveform, and information on a position of each peak included in the peak cluster and a positive/negative direction of the each peak, includes baseline determination means for determining, based on the data and the information stored in the storage device 40, a shortest straight line or shortest line segments from the starting point of the peak cluster as a beginning point to the ending point of the peak cluster as a finishing point satisfying all following conditions, and determining the straight line or the line segments to be a baseline of the peak cluster: (1) in a section where positive peaks are contiguous, a baseline passes below the observed waveform, becoming a straight line or line segments convex downward; (2) in a section where negative peaks are contiguous, a baseline passes above the observed waveform, becoming a straight line or line segments convex upward; and (3) in a section where positive and negative peaks are contiguous, the shape of a baseline is not influenced by the observed waveform.

A two-dimensional chromatogram creator creates a two-dimensional chromatogram based on data collected by a comprehensive two-dimensional GC/MS analysis. An extraction condition conformity determiner determines whether or not each MS/MS spectrum obtained through the analysis conforms to a compound extraction condition previously stored in a storage section, such as the presence of a specific peak on the MS/MS spectrum. Each spectrum which conforms to the condition is extracted. This spectrum is most likely to reflect a partial structure of a compound in which an analysis operator is interested. Accordingly, a condition conformity information superposing displayer displays a marker whose appearance varies according to the compound extraction condition, at a position corresponding to the retention time of the extracted spectrum on the two-dimensional chromatogram. On this two-dimensional chromatogram, the analysis operator can intuitively understand whether or not the compound of interest is present and where this compound is located.