Method for quantitative spectrometry, quantitative spectrometry apparatus, and program

A quantitative spectrometry apparatus for quantifying a composition ratio of a component targeted for quantification that is contained in an analysis-target sample by using spectroscopic analysis, the analysis-target sample containing the component targeted for quantification and a component not targeted for quantification, the quantitative spectrometry apparatus comprising:

• a measurement unit for measuring an original spectrum from the analysis-target sample by using the spectroscopic analysis, the analysis-target sample containing the component targeted for quantification in an unknown composition ratio, the analysis-target sample being in one of a liquid phase, a solid phase and a gas phase;
• a first generation unit for multiplying a reference spectrum by a plurality of hypothetical addition rates which permit any positive and negative values, the reference spectrum being measured by using the spectroscopic analysis from a reference sample containing the component targeted for quantification in a known composition ratio, and adding the respective hypothetical addition rate-multiplied reference spectra to the original spectrum, thereby generating a plurality of hypothetical addition spectra;
• a second generation unit for generating a plurality of analysis-target spectra from the plurality of hypothetical addition spectra;
• an extraction unit for extracting a signal intensity profile of the component targeted for quantification corresponding to the hypothetical addition rates from the plurality of analysis-target spectra by using multivariate analysis;
• and
• a determination unit for determining the unknown composition ratio of the component targeted for quantification from a dependence of the extracted signal intensity profile on the hypothetical addition rates without changing the composition ratio in the analysis-target sample stepwise.

A program embedded in a non-transitory computer readable medium for causing a computer to perform a process for quantifying a composition ratio of a component targeted for quantification that is contained in an analysis-target sample by using spectroscopic analysis, the analysis-target sample containing the component targeted for quantification and a component not targeted for quantification, the program comprising:

• receiving data input of a reference spectrum measured from a reference sample by using the spectroscopic analysis, the reference sample containing the component targeted for quantification in a known composition ratio;
• receiving data input of an original spectrum measured from the analysis-target sample by using the spectroscopic analysis, the analysis-target sample containing the component targeted for quantification in an unknown composition ratio, the analysis-target sample being in one of a liquid phase, a solid phase and a gas phase;
• executing a process of multiplying the reference spectrum by a plurality of hypothetical addition rates which permit any positive and negative values and adding the respective hypothetical addition rate-multiplied reference spectra to the original spectrum, thereby generating a plurality of hypothetical addition spectra;
• executing a process of generating a plurality of analysis-target spectra from the plurality of hypothetical addition spectra;
• executing a process of extracting a signal intensity profile of the component targeted for quantification corresponding to the hypothetical addition rates from the plurality of analysis-target spectra by using multivariate analysis;
• and
• executing a process of determining the unknown composition ratio of the component targeted for quantification from a dependence of the extracted signal intensity profile on the hypothetical addition rates without changing the composition ratio in the analysis-target sample stepwise.