Techniques for real-time or substantially real-time peak detection are described. In one embodiment, for example, logic coupled to memory may be configured to receive data from at least one analytical instrument and perform processing or analysis on the received data. Moreover, the logic may be configured to determine, via one or more GPUs or CPUs (or both), one or more peaks based on the processing or the analysis of the received data and generate peak detection data based on the detected one or more peaks in real-time or substantially real-time. Other embodiments are described.

The present invention relates to a method for reducing the complexity of bio-crudes. The method includes (a) obtaining experimental data of quantitative and qualitative analyses for the bio-crudes, (b) grouping compounds contained in the bio-crudes according to a predetermined basis based on the experimental data, (c) selecting representative compounds from among the compounds belonging to the same group, and (d) reconstituting the bio-crudes as a mixture of the representative compounds.

Methods, devices, and systems for improving the quality of electrospray ionization mass spectrometer (ESI-MS) data are described, as are methods, devices, and systems for achieving improved correlation between chemical separation data and mass spectrometry data.

A method includes: performing a time-frequency analysis on measurement data to obtain waveform data representing a temporal change in the intensity of each of a plurality of frequency components; dividing the waveform data of each of a plurality of predetermined frequencies into a plurality of segments so that each section where positive values successively occur and each section where negative values successively occur in a time-axis direction are defined as one segment; calculating the area of each of the segments to obtain segment values; creating, for the waveform data of each of the predetermined frequency components, a selected segment group by excluding a segment whose segment value exceeds a predetermined reference value from the segments in the waveform data; and determining a noise level of each of the predetermined frequency components based on the average value of the segment values of the segments included in the selected segment group.

A chemical pattern recognition method for evaluating the quality of a traditional Chinese medicine based on medicine effect information, comprising: collecting chemical information of a traditional Chinese medicine sample, obtaining medicine effect information reflecting a clinical therapeutic effect thereof, performing spectrum-effect relationship analysis on the chemical information and the medicine effect information, and obtaining an index significantly related to the medicine effect as a feature chemical index; dividing the traditional Chinese medicine sample into a training set and a test set; using a pattern recognition method to extract a feature variable from samples of the training set by taking the feature chemical index as an input variable; building a pattern recognition model using the feature variable; and substituting feature variable values of samples of the test set into the model, and completing chemical pattern recognition evaluation of the quality of the traditional Chinese medicine. According to the method, chemical reference substances are not needed, the chemical pattern recognition model is built on the basis of the feature chemical index reflecting the medicine effect, the one-sidedness and the subjectivity of the existing standards are overcome, and a traditional Chinese medicine quality evaluation system capable of reflecting both the clinical therapeutic effect and overall chemical composition information is finally formed.

A method for identifying and/or verifying at least one analyte peak in a chromatogram of a sample for said analyte from a liquid chromatography mass spectrometer device, said method comprising: a) determining a chromatogram of the sample by acquiring a plurality of data points for quantifier signal intensities and/or qualifier signal intensities, over time; and, in case the sample comprises an internal standard, optionally acquiring a plurality of data points for internal standard quantifier signal intensities and/or internal standard qualifier signal intensities, over time; b) determining for at least a fraction of the data points acquired in step a), a ratio type; c) comparing the ratios determined in step b) to a reference; and d) identifying and/or verifying at least one analyte peak in a chromatogram based on comparison step c).

A computer implemented method for identifying at least one peak in a mass spectrometry response curve is provided comprising: a) providing at least one mass spectrometry response curve by using at least one mass spectrometry device; b) evaluating the mass spectrometry response curve by using at least one trained model thereby identifying a start point and an end point of at least one peak of the mass spectrometry response curve, wherein the model was trained using a deep learning regression architecture.

The present disclosure relates to a method for determining a carry over of an analyte from a previous sample into a sample of interest on a liquid chromatography mass spectrometer (LC-MS) device, the method comprising the following steps: (a) determining at least one chromatogram of said sample of interest on said LC-MS device; (b) determining a background height of the chromatogram; and (c) determining the carry over of the analyte from said previous sample into the sample of interest based on the background height. The present disclosure also relates to methods, systems, and computer program products related to the aforesaid method.

A chromatograph mass spectrometer includes a measurement unit including a mass spectrometry unit capable of MS.sup.n analysis, and to separate sample components and repeatedly perform mass spectrometry, a chromatogram display processing unit to create a chromatogram at a specific m/z and display it, a time designation unit to designate a retention time according to a user operation, a spectrum display processing unit to create an MS spectrum corresponding to the retention time and an MS.sup.n spectrum, as an MS.sup.n analysis result corresponding to the retention time, targeting an m/z of a peak in the MS spectrum or an m/z range including the m/z, and display the MS spectrum and the MS.sup.n spectrum on the same screen, the time designation section designating a retention time by a user moving a pointer, and the spectrum display processing unit, updating the display corresponding to the retention time corresponding to the pointer position.

The present invention is a data-processing device used for a chromatograph which continuously performs a series of analyses for components in each sample while sequentially introducing a plurality of samples into a column. The device includes: an input section configured to allow for input of information into a schedule table for a plurality of analyses, the schedule table describing an analysis condition including a combination of the values of a plurality of control parameters, the order of execution of the plurality of analyses, and information for identifying a sample to be subjected to each analysis; a chromatogram creating means configured to receive data sequentially collected during two or more analyses and create a joint chromatogram from the data if the two or more analyses have been continuously performed for the same sample according to the schedule table; and a display means configured to display the joint chromatogram.