Method of analyzing mass analysis data and apparatus for the method

A method of analyzing mass analysis data for selecting a component similar to a target component from one or more unknown sample components, based on a result of an MSn analysis in which a precursor ion originating from each of the sample components is dissociated into fragment ions by (n−1) steps (where n≧2) and then the fragment ions are subjected to a mass-analyzing process, wherein the method comprises:

• a) an extraction step for extracting predetermined parameters from spectral data obtained by the MSn analysis and MSn spectral data of the target component;
• b) a similarity evaluation step for evaluating a similarity value between the target component and each of the sample components by multivariable analysis of the parameters;
• c) a selecting step for selecting a component similar to the target component based on the similarity value;
• d) a second similarity evaluation step for evaluating a similarity value between the target component and the sample components selected in the step c), by multivariable analysis of the parameters;
• and
• e) a grouping step for grouping the sample components based on the similarity values evaluated in the step d).

An apparatus for analyzing mass analysis data for selecting a component similar to a target component from one or more unknown sample components, based on a result of an MSn analysis in which a precursor ion originating from each of the sample components is dissociated into fragment ions by (n−1) steps (where n≧2) and then the fragment ions are subjected to a mass-analyzing process, wherein the apparatus comprises:

• a) a measured data retriever for retrieving spectral data of each of the sample components obtained by the MSn analysis;
• b) a target component data collector for collecting existing MSn spectral data of the target component;
• c) a parameter extractor for extracting predetermined parameters from spectral data obtained by the measured data retriever and the target component data collector;
• and
• d) a similarity evaluator for evaluating a similarity value between each of the sample components and the target component by multivariable analysis of the parameters.

An apparatus for analyzing mass analysis data for selecting a component similar to a target component from one or more unknown sample components, based on a result of an MSn analysis in which a precursor ion originating from each of the sample components is dissociated into fragment ions by (n−1) steps (where n≧2) and then the fragment ions are subjected to a mass-analyzing process, wherein the apparatus comprises:

• a) a measured data retriever for retrieving spectral data of each of the sample components obtained by the MSn analysis;
• b) a target component data collector for collecting existing MSn spectral data of the target component;
• c) a parameter extractor for extracting predetermined parameters from spectral data obtained by the measured data retriever and the target component data collector;
• d) a similarity evaluator for evaluating a similarity value between each of the sample components and the target component by multivariable analysis of the parameters;
• and
• e) a grouping means for evaluating, by multivariable analysis of the parameters, a similarity value between the target component and a plurality of the sample components selected as similar to the target component, and then grouping the sample components based on the similarity values.

A mass analysis data analyzing program for operating a computer as an apparatus for analyzing mass analysis data for selecting a component similar to a target component from one or more unknown sample components, based on a result of an MSn analysis in which a precursor ion originating from each of the sample components is dissociated into fragment ions by (n−1) steps (where n≧2) and then the fragment ions are subjected to a mass-analyzing process, comprising:

• a) a measured data retriever for retrieving spectral data of each of the sample components obtained by the MSn analysis;
• b) a target component data collector for collecting existing MSn spectral data of the target component;
• c) a parameter extractor for extracting predetermined parameters from spectral data obtained by the measured data retriever and the target component data collector;
• and
• d) a similarity evaluator for evaluating a similarity value between each of the sample components and the target component by multivariable analysis of the parameters.

A mass analysis data analyzing program for operating a computer as an apparatus for analyzing mass analysis data for selecting a component similar to a target component from one or more unknown sample components, based on a result of an MSn analysis in which a precursor ion originating from each of the sample components is dissociated into fragment ions by (n−1) steps (where n≧2) and then the fragment ions are subjected to a mass-analyzing process, comprising:

• a) a measured data retriever for retrieving spectral data of each of the sample components obtained by the MSn analysis;
• b) a target component data collector for collecting existing MSn spectral data of the target component;
• c) a parameter extractor for extracting predetermined parameters from spectral data obtained by the measured data retriever and the target component data collector;
• d) a similarity evaluator for evaluating a similarity value between each of the sample components and the target component by multivariable analysis of the parameters;
• and
• e) a grouping means for evaluating, by multivariable analysis of the parameters, a similarity value between the target component and a plurality of the sample components selected as similar to the target component, and then grouping the sample components based on the similarity values.