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Mass analytical data analyzing method and mass analytical data analyzing apparatus

一种质量分析、数据解析的技术，应用在质量分析数据解析以及质量分析数据解析装置领域，能够解决质量计算错误等问题，达到提高吞吐量、再现性高、实现有效化的效果

Active Publication Date: 2011-05-11
SHIMADZU SEISAKUSHO LTD
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  • Application Information

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Problems solved by technology

Therefore, it is possible to accidentally determine the wrong valence number n, thereby leading to an error in the final mass calculation

Method used

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  • Mass analytical data analyzing method and mass analytical data analyzing apparatus
  • Mass analytical data analyzing method and mass analytical data analyzing apparatus
  • Mass analytical data analyzing method and mass analytical data analyzing apparatus

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Embodiment Construction

[0037] An embodiment in which a mass spectrometry data analysis device realizing the mass spectrometry data analysis method of the present invention is applied to a liquid chromatograph / ion trap time-of-flight mass spectrometer (LC / IT-TOFMS) will be described with reference to the drawings.

[0038] figure 1 It is a structural diagram of the main part of the LC / IT-TOFMS of this example. This LC / IT-TOFMS roughly includes a liquid chromatograph (LC) section 1 and a mass spectrometry (MS) section 2, and an electrospray ionization (ESI) interface is used as an atmospheric pressure ionization interface connecting the LC section 1 and MS section 2 .

[0039] In a liquid chromatograph (LC) unit 1 , a liquid delivery pump 12 sucks the mobile phase stored in a mobile phase container 11 and supplies it to a column 14 through a sample injector 13 at a constant flow rate. When a sample is injected through the injector 13, the sample is introduced into the column 14 along with the flow ...

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Abstract

This invention provides a method and apparatus for analyzing a mass spectrum, in which a target compound-derived polyvalent ion peak appears, to calculate the mass of the target compound. Each peak on the mass spectrum is first analyzed to detect isotope clusters, and the valence and representative points (m / z values) for each isotope cluster are determined (S1 to S3). In the ionization, the range of m / z values of components added to or eliminated from the compound is limited. Accordingly, isotope clusters derived from an identical compound is estimated by taking advantage of this fact, and candidates for the m / z value of the addition / elimination component are estimated from the combination (S5). Among the plurality of the candidates, clearly abnormal candidates are excluded using a plurality of conditions such as the level of dispersion of m / z value and the similarity of relative intensity of the representative point for each isotope cluster (S6 to S9). Finally, candidates having the lowest level of dispersion of the m / z value or the highest level of similarity of the relative intensity of the representative points are selected, and the m / z value of the addition / elimination component is determined followed by calculation of the mass of the compound (S10 to S16).

Description

technical field [0001] The present invention relates to a mass analysis data analysis method and a mass analysis data analysis device for analyzing mass spectrum data (mass spectrum data) collected by mass analysis. A mass analysis data analysis method and a mass analysis data analysis device for determining the molecular weight of a target compound or identifying a target compound by performing analytical processing on a mass spectrum of an ion peak. Background technique [0002] In order to perform mass analysis by ionizing the analyte component in the eluate obtained by component separation with a liquid sample or a liquid chromatograph, the atmospheric pressure ionization interface is used. Electrospray ionization (ESI), atmospheric pressure chemical ionization (APCI), and the like are known as typical atmospheric pressure ionization methods. Generally, such an atmospheric pressure ionization interface is often used in combination with a quadrupole-type mass spectromete...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N27/62
CPCH01J49/0036
Inventor 野田阳梅村佳克
Owner SHIMADZU SEISAKUSHO LTD
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