System for analyzing compound structure

An apparatus for analyzing mass spectrometric data comprising:

• a first input means for entering first data measured by mass spectrometry for an ion to be analyzed;
• a second input means for entering second data measured by mass spectrometry for first to Nth dissociated ions of the ion;
• a data storing means for storing third data of mass spectrometry for a plurality of candidates for the structure of ion;
• and
• an evaluation means for evaluating the candidates,
• wherein the evaluation means comprises:
• a first selection means for selecting a first candidate for the structure of ion by making a comparison between the first data and the third data stored in the data storing means;
• and
• a second selection means which provides a calculation value of mass spectrometry for a Mth candidate, where M is less than or equal to N, and makes a comparison between a measured value of mass spectrometry for a Mth dissociated ion entered through the second input means and the calculation value, repeating from M equal to 1 to M equal to L, where L is equal to or greater than 2 and less than or equal to N, so that a (M+1)th candidate for the structure of ion can be selected.

An apparatus for analyzing mass spectrometric data comprising:

• an input means for entering one of first data measured by mass spectrometry for an ion to be analyzed and second data measured by mass spectrometry for a dissociated ion of the ion;
• first public data of mass spectrometry for candidates for the structure of ion accessible by internet;
• and
• second public data of mass spectrometry for the structure of dissociated ion for each candidate accessible by internet,
• wherein the apparatus evaluates the candidates by making one of comparisons between the first data and first public data and between the second data and second public data, so that the structure of ion can be identified.

A method for analyzing mass spectrometric data, the method comprising the steps of:

• measuring first data of mass spectrometry for an ion to be analyzed;
• measuring second data of mass spectrometry for a dissociated ion of the ion;
• storing third data of mass spectrometry for a plurality of candidates for the structure of ion;
• calculating fourth data of mass spectrometry for dissociated ions to be used in analyzing the plurality of candidates for the structure of ion;
• and
• estimating the structure of ion by making comparisons between the first and third data, and between the second and fourth data.

A system for analyzing compound structure comprising:

• a means for conducting mass spectrometry for an ion to be analyzed and a dissociated ion of the ion;
• and
• an apparatus for analyzing mass spectrometric data,
• wherein the apparatus comprises:
• a first input means for entering first data measured by mass spectrometry for an ion to be analyzed;
• a second input means for entering second data measured by mass spectrometry for a dissociated ion of the ion;
• a data storing means for storing third data of mass spectrometry for a plurality of candidates for the structure of ion;
• a calculation means for producing fourth data of mass spectrometry for dissociated ions to be used in analyzing the plurality of candidates for the structure of ion;
• and
• an evaluation means for evaluating the candidates by making comparisons between the first and third data, and between the second and fourth data, so that the structure of ion can be identified.

A computer program for a computer used for a system for analyzing compound structure, wherein the computer program executes the steps of:

• measuring first data of mass spectrometry for an ion to be analyzed;
• measuring second data of mass spectrometry for a dissociated ion of the ion;
• storing third data of mass spectrometry for a plurality of candidates for the structure of ion;
• calculating fourth data of mass spectrometry for dissociated ions to be used in analyzing the plurality of candidates;
• and
• estimating the structure of the ion by making comparisons between the first and third data, and between the second and fourth data.