Data processing device for mass spectrometry and program for said device

A non-transitory computer readable media recording a program, running on a computer for mass-spectrometry, the program causing the computer to:

• calculate a signal intensity of a target ion included in a target compound through measurement of a target sample;
• calculate a signal intensity of a predetermined qualifier ion also included in the target compound through measurement of the target sample, the qualifier ion having a different mass-to-charge ratio from that of the target ion;
• allow a user to select between a first mode, a second mode, and a third mode, the first mode being a mode in which a tolerance of a qualifier ion ratio is determined in a form of an absolute value of the ratio, the second mode being a mode in which a tolerance of a qualifier ion ratio is determined in a form of a relative value of the ratio, and the third mode being a mode in which a tolerance of a qualifier ion ratio is selected from one of an identification range of a qualifier ion ratio determined in a form of an absolute value of the ratio and an identification range of a qualifier ion ratio determined in a form of a relative value of the ratio according to comparison between the identification ranges, the qualifier ion ratio being an intensity ratio between a signal intensity of the target ion and a signal intensity of the qualifier ion;
• and
• when the third mode is selected, calculate a first identification range of the qualifier ion ratio based on an absolute tolerance given as an absolute value of the ratio, calculate a second identification range of the qualifier ion ratio based on a relative tolerance given as a relative value of the ratio with respect to a standard qualifier ion ratio for a qualifier ion of interest, select one of the two identification ranges, the first and second identification ranges, according to a comparison between the first and second identification ranges, determine the selected identification range to be an identification range used to determine an actually measured qualifier ion ratio, and determine whether or not a peak on a mass spectrum supposed to be a peak of the target ion truly originates from the target compound based on the selected identification range, whereby an appropriateness of the target ion is confirmed.

A mass spectrometry method, comprising:

• calculating a signal intensity of a target ion included in a target compound through measurement of a target sample;
• calculating a signal intensity of a predetermined qualifier ion also included in the target compound through measurement of the target sample, the qualifier ion having a different mass-to-charge ratio from that of the target ion;
• allowing a user to select between a first mode, a second mode, and a third mode, the first mode being a mode in which a tolerance of a qualifier ion ratio is determined in a form of an absolute value of the ratio, the second mode being a mode in which a tolerance of a qualifier ion ratio is determined in a form of a relative value of the ratio, and the third mode being a mode in which a tolerance of a qualifier ion ratio is selected from one of an identification range of a qualifier ion ratio determined in a form of an absolute value of the ratio and an identification range of a qualifier ion ratio determined in a form of a relative value of the ratio according to comparison between the identification ranges, the qualifier ion ratio being an intensity ratio between a signal intensity of the target ion and a signal intensity of the qualifier ion;
• and
• when the third mode is selected, calculating a first identification range of the qualifier ion ratio based on an absolute tolerance given as an absolute value of the ratio, calculating a second identification range of the qualifier ion ratio based on a relative tolerance given as a relative value of the ratio with respect to a standard qualifier ion ratio for a qualifier ion of interest, selecting one of the two identification ranges, the first and second identification ranges, according to a comparison between the first and second identification ranges, determining the selected identification range to be an identification range used to determine an actually measured qualifier ion ratio;
• and determining whether or not a peak on a mass spectrum supposed to be a peak of the target ion truly originates from the target compound based on the selected identification range, whereby an appropriateness of the target ion is confirmed.