A peak tracking device includes a chromatogram acquirer that acquires chromatograms based on measurement data pieces obtained from measurements by an analyzer in accordance with analysis condition data pieces, a score calculator that calculates score data based on a belonging probability, the probability being calculated for each peak appeared in each chromatogram to belong to one of substances included in a sample, and a score displayer that displays on a display the score data calculated by the score calculator.

The invention discloses a method for the detection of sialate glycosyl casein glycomacropeptide by boronate affinity column enrichment-liquid chromatography-tandem mass spectrometry using phenylboric acid modified mesoporous silica as packing material, which belongs to the field of food analysis and detection. The method includes the following steps: (1) sample preparation; (2) enrichment and purification of boronate affinity column; (3) liquid chromatography-tandem mass spectrometry detection. The invention makes use of the affinity property of phenylboric acid to the special sugar group sialic acid on the serine and threonine residues in casein glycogiant peptide, regulates the adsorption and elution of casein glycogiant peptide with sialic acid group by changing pH. Combined with the high sensitivity and accuracy of liquid chromatography tandem mass spectrometry, it can be used for qualitative and quantitative analysis of casein glycomacropeptide with sialate glycol-group in phenylketonuria special medical formulations with complex matrix.

A method of mass spectrometry for analyzing a sample within a mass range of interest includes the steps: ionizing the sample to produce a plurality of precursor ions; performing an MS1 scan of the precursor ions comprising mass analyzing the precursor ions across the mass range of interest, to obtain an MS1 mass spectrum of the precursor ions; determining ion intensity values within the MS1 mass spectrum; selecting precursor mass segments within the mass range of interest, and for each precursor mass segment: fragmenting the precursor ions within that precursor mass segment; and performing an MS2 scan of the fragmented ions by: controlling an amount of fragmented ions for that precursor mass segment, based on an intensity value for that precursor mass segment derived from the MS1 spectrum; and mass analyzing the amount of fragmented ions.

Systems and methods are provided for analyzing a sample using overlapping measured mass selection window widths. A mass range of a sample is divided into two or more target mass selection window widths using a processor. The two or more target widths can have the same width or variable widths. A tandem mass spectrometer is instructed to perform two or more fragmentation scans across the mass range using the processor. Each fragmentation scan of the two or more fragmentation scans includes a measured mass selection window width. The two or more measured widths of the two or more fragmentation scans can have the same width or variable widths. At least two of the two or more measured mass selection window widths overlap. The overlap in measured mass selection window widths corresponds to at least one target mass selection window width.

The present specification relates to a method for analyzing deuterated benzene by gas chromatography, and preparing a deuterated compound using deuterated benzene selected based on the analyzed data.

A method of data-independent mass spectrometric analysis of compounds of a compound class of interest comprises: determining or retrieving a distribution, over a mass-to-charge (m/z) ratio range of interest, of a number of primary ion species of members of said compound class having m/z ratios within each respective one of a plurality of m/z sub-ranges of the m/z ratio range of interest; defining m/z positions of a set consisting of a number, n.sub.sb, of finite-width bins, within the m/z ratio range of interest, the set of bins excluding m/z sub-ranges within the m/z ratio range of interest that encompass fewer than a threshold number, t.sub.sb, of the primary ion species, wherein the defining based on the determined or received distribution; and performing a plurality of tandem mass analyses, each tandem mass analysis pertaining to primary ion species within a respective one of the defined bins.

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.

One mode of a chromatograph mass spectrometer according to the present invention includes: a measurement unit (1) that includes a chromatograph unit (1A) and a mass spectrometry unit (1B) capable of performing MS/MS analysis, and collects chromatograph mass spectrometry data having three dimensions of time, m/z, and a signal intensity by repeatedly performing the MS/MS analysis by data independent analysis in the mass spectrometry unit on a sample containing a compound separated by the chromatograph unit; a component detection unit (42) that detects a compound and a component corresponding to a partial structure of the compound by obtaining MS/MS spectra of a bar graph presentation based on chromatograph mass spectrometry data over a predetermined m/z range for a target sample, estimating precursor ion peaks in each of the MS/MS spectra, and selecting peaks based on a predetermined standard regarding an m/z direction in each of the MS/MS spectra and a predetermined standard regarding a time direction for peaks that can be considered to be identical or an identical group on the MS/MS spectra; a narrowing unit (43, 44) that narrows down components to be analyzed by performing screening using prior information on the detected component; and a composition estimation unit (45) that, by using m/z information corresponding to a narrowed down component, estimate a composition or a chemical formula of the component.

The EM algorithm for a Gaussian mixture model is applied to the separation of peaks that overlap one another on a chromatogram. However, the number of overlapping components is unknown. Thus, a suitable number of models is set, and the fitting of model parameters is performed while an actually measured signal is appropriately divided for each model by the EM algorithm. Then, when a solution converges, a determination is made as to whether a peak-like waveform is present in a residue signal that is not divided. When the peak-like waveform is present, a peak model is added. The EM algorithm is executed again. In the M step, optimization is performed using, not only a simple Gaussian function, but also a modified Gaussian function assuming a tailing. In the M step, the estimation of a spectrum assuming a chromatogram and the estimation of a chromatogram assuming a spectrum are repeatedly performed.

Provided is a chromatography mass spectrometry capable of peak detection that can deal with a wide concentration range of a sample component and providing an evaluated value for the result. A plurality of samples having different known concentrations of a component are measured to detect a start point, an apex, and an end point of a peak. Regarding the start point, the apex, and the end point of the detected peak, an evaluated value such as probability is provided as a score to determine a score function. A component having an unknown concentration is measured to detect a start point, an apex, and an end point of a peak. Regarding the start point, the apex, and the end point of the detected peak, the score function is applied to evaluate peak detection results, and a result having a high evaluated value is selected as a peak.