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.

In a method for estimating a noise level representing the magnitude of a noise component from measurement data, first waveform data composed of high frequency noise components extracted from assumed noise data are divided into segments so that each section where positive values successively occur or each section where negative values successively occur in the first waveform data is defined as one segment. A segment-width threshold is determined based on the distribution of the widths of the segments. Second waveform data composed of high frequency noise components extracted from measurement data are divided into segments in the same manner. Each segment having a width larger than the threshold is excluded from the segments in the second waveform data, to create a first segment group. The noise level is determined based on the heights or areas of the plurality of segments included in the first segment group.

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.

Disclosed herein are chromatography instrument support systems, as well as related apparatuses, methods, computing devices, and computer-readable media. For example, in some embodiments, a chromatography instrument support apparatus may include: first logic to generate one or more peak locations for a chromatogram data set and to generate one or more baselines for the chromatogram data set, wherein an individual peak has an associated baseline, and wherein the first logic includes a machine-learning computational model that outputs estimated peak locations and estimated baselines; second logic to cause the display of the one or more peak locations and the one or more baselines concurrently with the display of the chromatogram data set; and third logic to, for individual peaks, generate an associated integrated value representing an area above the associated baseline and under a portion of the chromatogram data set corresponding to the individual peak.

A data processor (10) that performs data processing on a plurality of the chromatograms stored in the data storage part (8) is provided. The data processor (10) is capable of executing automatic identification for automatically performing identification processing. In the identification processing, one chromatogram among the plurality of the chromatograms is set as a reference chromatogram, a plurality of component peaks on the reference chromatogram is set as reference peaks, and it is identified which component peaks among component peaks on other chromatograms than the reference chromatogram among the plurality of the chromatograms corresponds to each of the plurality of the reference peaks. In the automatic identification, the data processor (10) is configured to identify component peaks corresponding to each of the reference peaks by executing filtering using a reference parameter for peak parameters of each of component peaks on the other chromatograms.

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.

A method for detecting a peak in data of a chromatogram or a spectrum, includes: detecting multiple tentative peaks in the data on the basis of a predetermined criterion; determining an actual measurement value of a predetermined feature value indicating a size of a tentative peak from each of the detected multiple tentative peaks, the feature value; determining a smoothed curve on the basis of respective horizontal axis values and actual measurement values of the multiple tentative peaks; determining a reference value of the feature value with respect to each of the multiple tentative peaks from the smoothed curve; and detecting, of the multiple tentative peaks, a tentative peak whose actual measurement value is within a predetermined range from the corresponding reference value as a true peak. Only tentative peaks whose actual measurement value is within a predetermined range from the corresponding reference value as a true peak.

A method for determining a quantity of an analyte in a liquid sample, comprises: adding a known quantity of an internal standard comprising an isotopically labeled version of the analyte to the sample; (b) providing a continuous stream of the sample having the internal standard to an inlet of a Liquid Chromatography Mass Spectrometry (LCMS) system; and repeatedly performing the steps of: performing a data-independent analysis of the precursor ion species using a mass analyzer, whereby mass spectra of a plurality of fragment-ion species are acquired; calculating one or more degree-of-matching scores that relate to either a number of ions of the internal standard that overlap between results of the data-independent analysis and tabulated mass spectral data of the internal standard; and performing quantitative tandem mass spectrometric analyses of the internal standard and the analyte if each of the degree-of-matching scores meets a respective degree-of-matching condition.

A method of mass spectrometry comprising the steps of: providing a library of background ion data including m/z data for multiple background ions in respect of different chromatographic conditions including a change of solvent composition from aqueous (1) to organic (3), chromatographically separating a sample containing analyte components, wherein the chromatographic separation is performed under a chromatographic condition in respect of which background ion data is provided in the library, analysing the sample to obtain sample data comprising m/z values for the sample components as a function of retention time (RT), and calculating one or more error values including ppm error as a function of retention time based on a comparison between background ions identified in the sample data and the library of background ion data. Outliers (4), corrupted measurements and inconsistent measurements at specific retention times are rejected.

The present invention discloses analytical high throughput methods for accurately, reliably, and efficiently screening and identifying polymers that are substantive to a particular material, such as hydroxyapatite. The present invention also discloses liquid chromatography columns for screening and identifying polymers that are substantive to a particular material, methods of preparing such liquid chromatography columns, and kits that may be used to screen and identify polymers that are substantive to a particular material.