Shimadzu Corporation

Fujitsu Corporation

Hiroyuki Yasuda

Yuzi Kanazawa

Shinji Kanazawa

Yohei Yamada

Yusuke Hida

Akihiro Kunisawa

Takeshi Osoekawa

Yoshikatsu Umemura

Hidetoshi Terada

Tetsuya Kageyama

An analyzer configured to acquire a chromatogram or spectrum by performing a predetermined analysis of a sample and perform a qualitative or quantitative analysis of components contained in the sample. The analyzer includes: a peak detection unit configured, based on information regarding a plurality of target components that need to be checked whether contained in the sample or that need to be quantified, to detect a peak or peaks in the chromatogram or spectrum acquired by the predetermined analysis of the sample corresponding to one of the target components, configured to acquire peak information regarding each of the peak or peaks, and configured to obtain confidence information for each of the peak or peaks, the confidence information being an indicative value of certainty of detecting a peak; and a display processing unit configured to display on a display unit a list of at least a part of the target components.

Analyzer configured to display list of target components

When chromatogram data for a target sample have been acquired, a peak position estimator determines an estimated result of the position of the starting and/or ending point of a peak as well as the confidence value representing the reliability of the estimation, using a trained model stored in the trained model storage section. Normally, a plurality of estimated results of the starting point and/or ending point of the peak are acquired for one peak. A peak information correction processor identifies a candidate having the highest confidence as a prime candidate, and superposes a plurality of candidates including the prime candidate, with their respective confidence values, on a displayed chromatogram. An operator referring to the confidence values selects a peak which needs close checking or correction, and corrects the starting point and/or ending point of the selected peak, for example, by selecting and indicating a candidate other than the prime candidate.

Waveform analyzer

A mass spectrometer includes: a target compound input receiving section for receiving an input of one or more target compounds; a measurement execution section for reading MRM measurement conditions, including a plurality of MRM transitions, respectively corresponding to the one or more target compounds from a storage section, and measuring the sample under the MRM measurement conditions; a measured multi-MRM spectrum creation section for creating a measured multi-MRM spectrum indicating an intensity of product ions as a mass peak on a graph having mass-to-charge ratios of the product ions on one axis, the intensity of the product ions acquired by measuring the sample; and a similarity degree calculation section for obtaining for each of the target compounds, a degree of similarity between standard multi-MRM spectrum stored in the storage section and the measured multi-MRM spectrum.

Mass spectrometer and chromatograph mass spectrometer

A model constructed by a training process using the technique of deep learning using the training data including images created from a large number of chromatograms and correct peak information is previously stored in a trained model storage section. When chromatogram data for a target sample acquired with an LC measurement unit are inputted, an image creator converts the chromatogram into an image and creates an input image in which one of the two areas divided by the chromatogram curve as the boundary in the image is filled. A peak position estimator inputs the pixel values of the input image into a trained model using a neural network, and obtains the position information of the starting point and/or ending point of the peak and a peak detection confidence as the output. A peak determiner determines the starting point and/or ending point of each peak based on the peak detection confidence.

Under the control of a DDA (data dependent acquisition) execution controller (), LC/MSanalysis data are acquired with a measurement unit () and stored in a measurement data storage section (). In the case where the MSanalysis is automatically performed, a precursor ion intensity, TIC value and BPC value are also stored and related to the measurement data. In an analysis of the data, a spectrum display condition setter () displays, on a display unit (), a setting window for allowing an analysis operator to enter a precursor ion intensity threshold as well as a product ion intensity threshold which is either the TIC or BPC value, and stores the entered values as a judgment condition in a spectrum display condition storage section (). When an appropriate retention time is specified on a chromatogram displayed on the screen of the display unit (), and if MSspectrum data has already been acquired at that retention time, a spectrum judgment section () determines whether or not the precursor ion intensity and other relevant data related to the MSspectrum data satisfy the judgment condition and selectively displays, on the screen of the display unit (), only MSspectra that satisfy the judgment condition. By this operation, useless MSspectra with low ion intensities are excluded from the display.

Mass spectrometer using judgement condition for display

A mass spectrometry data processing apparatus having a function of displaying a plurality of MSspectra in an arranged manner is allowed to display these MSspectra in a state where a user can easily grasp presence or absence of a common neutral loss. A mass spectrometry data processing apparatusthat displays, on a display screen, an MSspectrum resulting from mass spectrometric analysis of n&#x2212;1 stage dissociation, where n is integer of two or more, of an ion, includes: a precursor ion identifying sectionconfigured to identify, for each of a plurality of MSspectra, a mass-to-charge ratios m/z of a precursor ion from which the MSspectra are obtained; and a spectrum aligning sectionconfigure to display the MSspectra on the display screen in a vertically arranged manner such that positions of the mass-to-charge ratios m/z of the respective precursor ions are located at a same horizontal position of the display screen.

Mass spectrometry data processing apparatus

A data processing device in which, on a screen where an MS spectrum for a retention time designated by the analyst is displayed in the upper area and an MSspectrum for a precursor ion selected automatically based on the MS spectrum is displayed in the lower area, when an 'On' button in a precursor parameter display selection frame in the top part is clicked, excluded ion and priority ion information for that retention time is collected and the m/z ranges and are displayed in a specified display color on the MS spectrum. As a result, it becomes possible to see at a glance whether the precursor ion indicated by upward arrow corresponds to an excluded ion or priority ion.

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Kyoto, Japan

Hiroyuki Yasuda