Shimadzu Corporation

Ryota Aisu

Shigeki Kajihara

Shin Fujita

Yusuke Tamai

This analytical data analysis method uses machine learning of analysis result data () measured by an analyzer (), and includes generating simulated data () in which a data variation has been added to the analysis result data () within a range that does not affect identification, performing the machine learning using the generated simulated data (), and performing discrimination using a discrimination criterion () obtained through the machine learning.

Analytical data analysis method and analytical data analyzer

A compound-weight time-series data calculator creates a compound spectrum matrix based on standard mass spectra of various compounds stored in a standard mass spectrum library. Then, the calculator determines, in the form of a linear regression model, the relationship of the matrix, a measured vector based on the data acquired at one measurement time point, and a compound weight vector at the measurement time point, and estimates the unknown weight vector by a minimum norm estimation in which a regularizer is introduced. A compound-weight time-series graph creator creates a compound-weight time-series graph showing a temporal change in weight for each target compound, based on the compound weight vector obtained at the measurement time points within a specified time range. A peak which appears on this graph is used for the quantitative determination of the compound or determination on the presence or absence of the compound.

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Kyoto, Japan

Ryota Aisu