Data of a plurality of samples collected by an LC/MS, GC/MS or other systems are converted into a two-dimensional table format. After LC/MS measurement data on a plurality of samples are obtained and the respective extracted ion chromatograms (XICs) are created, a time-axis adjustment for correcting a discrepancy in the retention time is performed, followed by a process of correcting the missing of data which has occurred in the head and/or tail section of the data as a result of the time-axis adjustment.

When setting analysis conditions, an analysis operator sets, on a dwell-time calculation/loop-time listing window, the target value of a loop time corresponding to the measurement-time interval to repeat an analysis for one ion, and clicks a dwell time calculation button. Then, a dwell time calculator computes the dwell time for each event, based on the target value of the loop time, the arrangement of events set at that point in time, the number of target ion species set in each event, and other conditional factors. The calculated result is displayed in a dwell time calculation result display field in a listing table. The largest and smallest values of the dwell time are displayed in the largest/smallest dwell time display field. The analysis operator checks this display and changes the target value of the loop time and/or the measurement time of the event so as to achieve an appropriate dwell time.

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 technician is forced to determine the measurement time to be used in a selected ion monitoring (SIM) measurement while observing mass spectral data. Thus, mass spectral data and one or a plurality of mass chromatogram data items is generated on the basis of the detection results of an ion detection unit, and, for each corresponding ion component, the measurement time to be used in SIM is determined on the basis of the elution time range represented by each peak waveform of the one or plurality of mass chromatogram data items that have been generated.

Disclosed are methods for improving compound detection and characterization. Methods for characterizing a sample are disclosed. The methods can include providing a sample to a liquid chromatography system capable of sample separation to generate sample components; analyzing sample components by multiplexed targeted selected ion monitoring (SIM) to generate an inclusion list; and performing iterative mass spectral data-dependent acquisition (DDA) from the inclusion list, to identify individual sample components thereby characterizing the sample. In one example, multiplexed targeted SIMs and iterative MS2 DDA acquisition is used to increase robust compound identification for cell culture medium analysis.

The present disclosure is directed to systems and methods for accessing and analyzing a chromatographic time-series composite signals comprising multiple signal distributions and deconvoluting the signal distributions to correlate such deconvoluted signals with chemical constituents in a variety of sample types, e.g., biopharmaceutical purification process samples.

The invention relates to a method for mass analysing a sample by ionising the sample to first sample ions and to second sample ions and by obtaining mass spectra from the first sample ions and the second sample ions with a mass analyser (5). Thereby, repeatedly, a first assay is obtained from the sample and transferred past any chromatography column to a first ion source (2) and ionised by the first ion source (2) to the first sample ions, wherein the first sample ions obtained from the respective first assay are transferred to the mass analyser (5), wherein at least one first mass spectrum is obtained with the mass analyser (5) from the first sample ions obtained from the respective first assay and ionised by and transferred from the first ion source (2). Furthermore, at least once, a second assay is obtained from the sample within a time window being associated with the respective second assay and having a window width, wherein the respective second assay is transferred for chromatographic separation via a chromatography column (3) to at least one second ion source (4.1, 4.2) in that after being chromatographically separated, the respective second assay eluting from the chromatography column (3) is transferred to the at least one second ion source (4.1, 4.2) and ionised by the at least one second ion source (4.1, 4.2) to the second sample ions, wherein the second sample ions obtained from the respective second assay are transferred to the mass analyser (5), wherein at least one second mass spectrum is obtained with the mass analyser (5) from the second sample ions obtained from the respective second assay which has been ionised by and transferred from the at least one second ion source (4.1, 4.2). Thereby, each one of the at least one second mass spectrum is assigned to one or more of the at least one first mass spectrum from the first sample ions obtained from one of the first assays which has been obtained from the sample within the time window associated with the respective second assay which has been chromatographically separated and ionised by the at least one second ion source (4.1, 4.2) to the second sample ions from which the respective one of the at least one second mass spectrum has been obtained. Furthermore, the invention relates to an apparatus (1) for mass analysing a sample with the method according to the invention.

The application provides a processor and processing method. The processor includes a task segmentation device configured to perform task segmentation according to a task segmentation granularity and a hardware resource division device configured to divide hardware resources of the processor according to a task segmentation result. The processor and processing method provided by the application improve the processing performance and reduce the overhead by performing task segmentation and configuring different hardware according to task segmentation.

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 method for quantifying a specific component contained in a measurement sample. The method includes: obtaining a measurement spectrum at each of a plurality of points in time by analyzing the measurement sample with chromatography; deriving an index value at each point of the plurality of points in time, by applying a filter for extracting the specific component, to the measurement spectrum at the point of the plurality of points in time; obtaining a chromatogram by arranging one or more index values at respective one or ones of the plurality of points in time; and quantifying the specific component based on a peak of the chromatogram.