Chromatography mass spectrometry and chromatography mass spectrometer
Provided is a chromatography mass spectrometry capable of peak detection that can deal with a wide concentration range of a sample component and providing an evaluated value for the result. A plurality of samples having different known concentrations of a component are measured to detect a start point, an apex, and an end point of a peak. Regarding the start point, the apex, and the end point of the detected peak, an evaluated value such as probability is provided as a score to determine a score function. A component having an unknown concentration is measured to detect a start point, an apex, and an end point of a peak. Regarding the start point, the apex, and the end point of the detected peak, the score function is applied to evaluate peak detection results, and a result having a high evaluated value is selected as a peak.
1. A chromatography mass spectrometer that separates a target component of a sample for mass spectrometry, comprising:
an ion source configured to ionize the sample;
a mass spectrometer unit configured to select ions having a predetermined mass-to-charge ratio;
a detector configured to detect a signal of ion content from the mass spectrometer; and
a data processor coupled to the detector, programmed to:
acquire the signal of the ion content output by the detector,
calculate a score function representing a start point and an end point of a baseline and an apex of a peak with respect to a detection time at which a sample having a known component concentration is detected, wherein the apex of the peak is a maximum ion concentration between start point and the end point, and a line connecting the start point and the end point is the baseline,
obtain a measured value of an area or a height of the known component concentration, the area is a portion above the baseline and below the apex of the peak,
calculate a score value for a detection time at which a sample having an unknown component concentration is detected,
calculate a measured value of an area or a height of the component concentration using the calculated score function, and
select a peak of the sample having the unknown component concentration based on the calculated score value.
2. The chromatography mass spectrometer according to claim 1 ,
wherein the score function is a function based on frequency information that is obtained from peak detection results derived from samples having different component concentrations.
3. The chromatography mass spectrometer according to claim 1 ,
wherein the score function is a function that is determined based on an appearance probability of a valley obtained from a peak and a noise region on a chromatogram between the start point and the end point of the baseline.
4. The chromatography mass spectrometer according to claim 1 ,
wherein the data processing unit extracts a plurality of peak candidates with respect to the measured value and selects a true peak having a highest score from the peak candidates.
5. A method of chromatography mass spectrometry of separating a target component of a sample for mass spectrometry, the method comprising:
calculating a score function representing tendencies of a start point and an end point of a baseline and an apex of a peak with respect to a detection time at which a sample having a known component concentration is detected and a measured value of an area or a height of the component concentration, wherein the apex of the peak is a maximum ion concentration between start point and the end point, a line connecting the start point and the end point is the baseline, and the area is a portion above the baseline and below the apex of the peak;
calculating a score value for a detection time at which a sample having an unknown component concentration is detected and a measured value of an area or a height of the component concentration using the calculated score function; and
selecting a peak of the sample having the unknown component concentration based on the calculated score value.
6. A method of chromatography mass spectrometry according to claim 5 ,
wherein the score function is a function based on frequency information that is obtained from peak detection results derived from samples having different component concentrations.
7. A method of chromatography mass spectrometry according to claim 5 ,
wherein the score function is a function that is determined based on an appearance probability of a valley obtained from a peak and a noise region on a chromatogram between the start point and the end point of the baseline.
8. A method of chromatography mass spectrometry according to claim 5 ,
wherein a plurality of peak candidates are extracted with respect to the measured value and selects a true peak having a highest score from the peak candidates.