Shimadzu Corporation

Fujitsu Corporation

Yohei Yamada

Yuzi Kanazawa

Shinji Kanazawa

Hiroyuki Yasuda

Yusuke Hida

Akihiro Kunisawa

Takeshi Osoekawa

Hidetoshi Terada

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 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.

A data processing device () is provided with: a data base storage region () for storing MSmass spectra of a great number of known compounds in advance; an acquisition unit for acquiring the MSmass spectrum of an unknown compound (); and a score calculation unit () for finding respective scores indicating similarities between the MSmass spectrum of the unknown compound and MSmass spectra of the great number of known compounds. The data processing device () is characterized by being further provided with: an intensity score calculation unit () for classifying the peaks in the MSmass spectrum of the unknown compound and the peaks in the MSmass spectra of the known compounds into intensity scores of several ranks depending on the dimensions of the ion intensities, respectively; and a position score calculation unit () for finding the respective position scores indicating error in the mass-to-charge ratio for each peak, wherein the score calculation unit () adds up the intensity score of each peak in the MSmass spectrum of a known compound, the intensity score of the corresponding peak in the MSmass spectrum of the unknown compound and the position score, and calculates as a score the sum total of the values that have been added up for all peaks.

Data processing device and data processing method

A mass spectrometry data display device in which the mass axis (m/z axis) is made into a ring shape and the intensity axis is the radial direction thereof, and peak information (in the drawing, the compound name and structural formula candidates) are arranged in a ring shape in correspondence with the peaks along the outer circumference of the mass spectrum and displayed together therewith on a screen.

Growing community of inventors

Kyoto, Japan

Yohei Yamada