WO2006120928A1 - 質量分析データ解析装置及びプログラム - Google Patents
質量分析データ解析装置及びプログラム Download PDFInfo
- Publication number
- WO2006120928A1 WO2006120928A1 PCT/JP2006/308909 JP2006308909W WO2006120928A1 WO 2006120928 A1 WO2006120928 A1 WO 2006120928A1 JP 2006308909 W JP2006308909 W JP 2006308909W WO 2006120928 A1 WO2006120928 A1 WO 2006120928A1
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- peak
- valence
- cluster
- isotope cluster
- isotope
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Classifications
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- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N27/00—Investigating or analysing materials by the use of electric, electrochemical, or magnetic means
- G01N27/62—Investigating or analysing materials by the use of electric, electrochemical, or magnetic means by investigating the ionisation of gases, e.g. aerosols; by investigating electric discharges, e.g. emission of cathode
- G01N27/622—Ion mobility spectrometry
- G01N27/623—Ion mobility spectrometry combined with mass spectrometry
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/20—Identification of molecular entities, parts thereof or of chemical compositions
-
- H—ELECTRICITY
- H01—ELECTRIC ELEMENTS
- H01J—ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
- H01J49/00—Particle spectrometers or separator tubes
- H01J49/0027—Methods for using particle spectrometers
- H01J49/0036—Step by step routines describing the handling of the data generated during a measurement
-
- Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
- Y10—TECHNICAL SUBJECTS COVERED BY FORMER USPC
- Y10T—TECHNICAL SUBJECTS COVERED BY FORMER US CLASSIFICATION
- Y10T436/00—Chemistry: analytical and immunological testing
- Y10T436/24—Nuclear magnetic resonance, electron spin resonance or other spin effects or mass spectrometry
Definitions
- the present invention relates to a mass spectrometry data analysis apparatus for determining the valence of each ion peak on a mass spectrum and identifying a monoisotopic peak by analyzing data obtained by mass spectrometry. .
- isotope clusters peaks consisting of multiple peak forces that are derived from ions with the same elemental composition and show different m / z values depending on the difference in the isotope composition in the ions
- valence of each peak or monoisotopic peak the peak of an ion that is representative of an isotope cluster.
- the peak of an ion that also has an isotopic force with the highest natural abundance was identified.
- Non-patent literature 1 Journal of the American Society for Mass Spectrometry; (country), 2000, 11th, pp .320- 332
- Non-Patent Document 2 Journal of the American Society for Mass Spectrometry; (Country), 1995, 6th, pp.229- 233
- the mass spectrometry data analysis method as described above analyzes data of a mass spectrometer. Used for “protein analysis software” for offline analysis after completion.
- ion capture and cleavage corresponding to a specific peak is performed by Collision Induced Dissociation (CID) using quadrupole ion trap (QIT).
- CID Collision Induced Dissociation
- QIT quadrupole ion trap
- MS / MS analysis or MS n analysis
- DDA function Data Dependent Acquisition
- ions having a specific mass-to-charge ratio are selected from an analyte as precursor ions, and ions generated by cleaving the precursor ions with CID ( Product ion) is mass-analyzed to obtain information on the mass and chemical structure of the target ion. Therefore, in order to realize the DDA function, the valence of the peak to be selected as the precursor ion is determined from the mass spectrum during the analysis (that is, online), and the peak is monoisotopic. A function for automatically determining whether or not there is required.
- the technique for determining the valence of a peak in a mass spectrum and identifying a monoisotopic peak is realized by software for offline analysis that performs analysis using conventional profile data, as described above. Power With such a conventional analysis method, the analysis process takes a lot of time, so it was not possible to implement an online DDA function during analysis.
- the problem to be solved by the present invention is to provide a mass spectrometric data analysis device capable of determining the valence of each peak on the mass spectrum and identifying the monoisotopic peak in a short time. It is to be.
- a mass spectrometry data analysis apparatus which has been made to solve the above problems, analyzes mass spectrum data acquired by mass analysis, thereby providing each ion peak in the mass spectrum.
- mass spectrometry data analysis equipment for determining the valence of and identifying monoisotopic peaks,
- centroid data is one of data forms for representing a mass spectrum.
- Each peak on the mass spectrum is represented by an m / z value representing the center of gravity of the peak and the surface of the peak. It is expressed as two product values.
- the data analysis means includes:
- reference peak designating means for designating the peaks on the centroid data as reference peaks for isotopic cluster identification in descending order of intensity
- pattern matching means for comparing peak appearance patterns arranged before and after the reference peak with peak appearance patterns of isotope clusters in a predetermined valence range; and e) as a result of comparison by the pattern matching means, If the appearance pattern of the reference peak and the peaks that precede and follow it match the appearance pattern of the isotope cluster, determine the valence of the isotope cluster that includes the reference peak, and belong to the isotope cluster Isotope cluster identification means for performing peak determination;
- D a peak valence determination means for determining the valence of the isotope cluster determined by the isotope cluster identification means as a valence of a peak belonging to the isotope cluster, and g) a mass-to-charge ratio in the isotope cluster.
- the mass spectrometry data analysis apparatus of the present invention is adapted so that when the peak belonging to the isotope cluster identifying means force isotope cluster is determined, the reference peak or the peak belonging to the isotope cluster is already matched. It is more desirable to select each peak candidate belonging to the isotope cluster using the relative intensity to the peak.
- a program according to the present invention causes a computer to function as the mass spectrometry data analysis apparatus as described above.
- the mass spectrometry data analysis apparatus of the present invention having the above-described configuration, by using centroid data as mass spectrum data to be analyzed, analysis using conventional profile data is performed. Compared to what is performed, the amount of information in the input data is significantly reduced, and the pattern matching algorithm for isotopic cluster identification can be simplified. Therefore, as a result, if the isotopic clusters are the same, the time required for the determination of the valence of each peak and the processing for identification of the monoisotopic peak can be greatly reduced.
- the mass spectrometric data analysis apparatus of the present invention comprises the above-described reference peak designating means, pattern matching means, isotope cluster identifying means, peak valence determining means, and monoisotopic peak identifying means. If there is a peak, the higher intensity peak force in the mass spectrum is subjected to pattern matching with the peaks before and after the peak in order. Based on the relative intensities of the matched peaks as isotope peaks belonging to the body cluster, candidates for each peak that should belong to the isotope cluster can be selected. If the mass spectrometry data analysis apparatus of the present invention performs such sorting, it is possible to reduce matching errors such as erroneously including peaks such as noise in the isotope cluster, and high analysis. It is possible to ensure accuracy.
- FIG. 1 is a diagram showing a schematic configuration of a mass spectrometry data analysis apparatus according to the present embodiment.
- FIG. 2 is a flowchart showing a data processing procedure in the mass spectrometry data analysis apparatus of the same embodiment.
- FIG. 3 is a conceptual diagram of a pattern matching process using centroid data in the mass spectrometry data analysis apparatus of the same embodiment.
- Example of isotope cluster peaks identified by the mass spectrometric data analyzer of the same example (a) is an isotopic cluster identified as monovalent in the PEG mass spectrum.
- Example (b) is an example of an isotope cluster identified as hexavalent on the insulin mass spectrum.
- the mass spectrometry data analysis apparatus of this example is a computer included in a liquid chromatograph mass spectrometer (LCMS-IT-TOF (registered trademark of Shimadzu Corporation)) 10 equipped with an ion trap and a time-of-flight mass spectrometer. Further, a program for analyzing mass spectrometry data according to the present invention is installed, and operates as a part of the LCMS-IT-TOF apparatus 10. This computer may be incorporated in a part of the LCMS-IT-TOF apparatus 10 or may be a commercially available personal computer.
- LCMS-IT-TOF registered trademark of Shimadzu Corporation
- the LCMS-IT-TOF apparatus 10 is roughly composed of a separation Z detection unit 20 and a control Z processing unit 30.
- the separation Z detection unit 20 selects an ionization unit 21 that ionizes a sample to be analyzed by Electrospray Ionization (ESI) and an ion having a predetermined m / z value as a precursor ion, and the precursor ion.
- Quadrupole ion trap mass separation unit 22 with the function of cleaving cations to generate product ions, and time-of-flight mass separation for separating ions based on m / z values
- a separation unit 23 and an ion detection unit 24 are provided.
- the control Z processing unit 30 is realized by a computer included in the LCMS-IT-TOF apparatus 10, and includes a control unit 31 that controls each unit of the separation Z detection unit 20, and an ion detection unit 24.
- a data processing unit 32 is provided for processing the signal and performing a predetermined analysis.
- the data processing unit 32 creates mass spectrum data, and performs processing such as detection of isotope clusters, determination of peak valence, and identification of monoisotopic peaks based on the mass spectrum data. This function is achieved by programming a program according to the present invention installed in the computer.
- centroid data is created by converting the profile data of the mass spectrum created based on the signal from the ion detector 24 (Sl).
- the centroid data is a structure containing information such as the m / z value of each peak, intensity, and in the case of an isotope peak, the ID number of the isotope cluster, the valence, and a flag indicating whether the peak is a monoisotopic (Indentas are arranged in the order of m / z) (However, in the state before analysis, the information on the isotope cluster ID number, valence, and monoisotopic peak is blank.)
- an index list intensity descending index list of each peak arranged so that the intensity of each peak on the centroid data is in descending order is created (S2 ).
- An index list intensity descending index list of each peak arranged so that the intensity of each peak on the centroid data is in descending order is created (S2 ).
- a peak that is a candidate for a reference peak for searching for a body cluster pattern (reference peak) is determined (S5).
- the base peak the peak with the highest intensity among the measured peaks, peak A in Fig. 3 becomes the reference peak in the first process.
- the peak that has already been identified as a peak belonging to the isotope cluster by the previous processing is not selected as the reference peak.
- the peak pattern around the reference peak is examined, and it is determined whether or not the peak pattern matches the appearance pattern of the peak in the isotopic cluster of each valence (this The process is called valence pattern matching, S7).
- Valence range for searching for isotope clusters (default value: 1 to 10)
- Adjacent peak matching threshold (details will be described later) (default value: 0.05)
- Valence pattern matching is performed at a position separated from the position of the m / z value of the reference peak by the step width assumed when the reference peak is assumed to be included in the isotope cluster of each valence. , By checking whether there is a peak (within the resolution tolerance specified by the above parameters). For example, if it is included in an isotope cluster having a reference peak force ⁇ valence, a plurality of peaks belonging to the isotope cluster show peak patterns having different m / z values by 1, so the step width Is 1 (isotope cluster 1 in Fig.
- the step width is 1/2 (isotope cluster 2 in Fig. 3).
- the peak ahead of the reference peak depends on the mass value of the reference peak (m / z value multiplied by the assumed valence z, unit [Da])
- the threshold value of the relative intensity with respect to the changed reference peak is set (this threshold is the upper limit value of the value, “cluster forward matching maximum threshold value”), and the peak having an intensity below this threshold value is During the matching process, the candidate power of the peak belonging to the isotope cluster is removed.
- the peak indicated by the arrow in Fig. 3 matches the peak pattern of a monovalent isotope cluster including the reference peak A, but the relative intensity with respect to the reference peak A is below the value.
- the peak candidates belonging to isotopic cluster 1 It is judged to be present and is excluded from the peak candidates belonging to isotopic cluster 1.
- the upper and lower limits of the intensity for matching this is called "adjacent peak matching threshold value"
- the peak with an intensity deviating from the upper and lower limits is excluded from the candidate power of the isotope cluster peak.
- the relative intensity threshold value for the adjacent peak is 0.05
- peaks that have already been identified as peaks belonging to isotope clusters are also excluded from matching.
- the matching resolution Isotope cluster by selecting the isotope cluster valence pattern with the smallest (standard deviation of the difference between the two) (if there is only one matched valence pattern, determine the valence pattern) (S9).
- the valence of the valence pattern selected by S9 is determined as the valence of each peak belonging to the identified isotope cluster 1, and the peak located at the head of the isotope cluster is determined as a monotone. It is identified as an isotopic peak (S10), and the above-mentioned centroid data reflects the cluster ID number, valence, and monoisotopic peak information of each peak belonging to the identified isotope cluster as additional information (S11) .
- FIG. 4 shows an example of an isotope peak identified by the above process.
- Fig. 4 (a) is an example of an isotope cluster identified as monovalent on the mass spectrum when polyethylene glycol (PEG) is used as the analysis sample
- Fig. 4 (b) is an analysis sample. This is an example of an isotope cluster identified as hexavalent on the mass spectrum when insulin is used.
- the mass spectrometry data analysis apparatus of the present invention is for detecting isotope clusters on a mass spectrum, determining the valence of a peak, and identifying a monoisotopic peak according to the data processing procedure as described above.
- the DDA function may be realized by installing the software that executes the above process on a computer installed in an apparatus equipped with an MS / MS analysis function such as the LCMS-IT-TOF apparatus.
- the software as described above is installed in an external personal computer connected to various mass spectrometers and is not limited to this, and online or offline data analysis is performed. I'll do it.
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Abstract
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Priority Applications (5)
Application Number | Priority Date | Filing Date | Title |
---|---|---|---|
CN2006800044342A CN101115991B (zh) | 2005-05-13 | 2006-04-27 | 质量分析数据解析装置及质量分析数据解析方法 |
EP06745792A EP1882931A4 (en) | 2005-05-13 | 2006-04-27 | MASS ANALYSIS DATA ANALYSIS DEVICE AND PROGRAM |
US11/914,279 US20090026360A1 (en) | 2005-05-13 | 2006-04-27 | Mass analysis data analyzing apparatus and program thereof |
JP2007528233A JP4502009B2 (ja) | 2005-05-13 | 2006-04-27 | 質量分析データ解析装置及びプログラム |
US12/767,135 US8067729B2 (en) | 2005-05-13 | 2010-04-26 | Mass analysis data analyzing apparatus and program thereof |
Applications Claiming Priority (2)
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---|---|---|---|
JP2005-141845 | 2005-05-13 | ||
JP2005141845 | 2005-05-13 |
Related Child Applications (2)
Application Number | Title | Priority Date | Filing Date |
---|---|---|---|
US11/914,279 A-371-Of-International US20090026360A1 (en) | 2005-05-13 | 2006-04-27 | Mass analysis data analyzing apparatus and program thereof |
US12/767,135 Division US8067729B2 (en) | 2005-05-13 | 2010-04-26 | Mass analysis data analyzing apparatus and program thereof |
Publications (1)
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WO2006120928A1 true WO2006120928A1 (ja) | 2006-11-16 |
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PCT/JP2006/308909 WO2006120928A1 (ja) | 2005-05-13 | 2006-04-27 | 質量分析データ解析装置及びプログラム |
Country Status (6)
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US (2) | US20090026360A1 (ja) |
EP (1) | EP1882931A4 (ja) |
JP (1) | JP4502009B2 (ja) |
KR (1) | KR100942815B1 (ja) |
CN (1) | CN101115991B (ja) |
WO (1) | WO2006120928A1 (ja) |
Cited By (3)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
JP2007309661A (ja) * | 2006-05-16 | 2007-11-29 | Shimadzu Corp | クロマトグラフ質量分析装置 |
WO2009147699A1 (ja) * | 2008-06-04 | 2009-12-10 | 株式会社島津製作所 | 質量分析データ解析方法及び質量分析データ解析装置 |
WO2019230000A1 (ja) * | 2018-06-01 | 2019-12-05 | 株式会社島津製作所 | 質量分析データ処理プログラム |
Families Citing this family (12)
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KR100969938B1 (ko) * | 2005-11-22 | 2010-07-14 | 가부시키가이샤 시마쓰세사쿠쇼 | 질량분석장치 |
KR101239870B1 (ko) * | 2008-11-21 | 2013-03-06 | 광주과학기술원 | 복합 이온분석기 |
EP2749876B1 (en) * | 2011-10-07 | 2018-01-24 | Shimadzu Corporation | Method and device for analyzing mass analysis data |
US9159538B1 (en) | 2014-06-11 | 2015-10-13 | Thermo Finnigan Llc | Use of mass spectral difference networks for determining charge state, adduction, neutral loss and polymerization |
CN104359967B (zh) * | 2014-10-29 | 2017-12-15 | 同济大学 | 一种生物质谱重叠同位素轮廓的解析方法 |
WO2017073968A1 (ko) * | 2015-10-26 | 2017-05-04 | 주식회사 아스타 | 스펙트럼 분석 장치, 방법 및 컴퓨터 프로그램 |
WO2017088769A1 (en) * | 2015-11-23 | 2017-06-01 | Sun Jet Biotechnology Inc. | Method for verifying the primary structure of protein |
US20190120793A1 (en) * | 2016-02-22 | 2019-04-25 | Shimadzu Corporation | Method for analyzing sialyl sugar chain |
GB201701986D0 (en) * | 2017-02-07 | 2017-03-22 | Thermo Fisher Scient (Bremen) Gmbh | n |
JP6899560B2 (ja) * | 2017-05-23 | 2021-07-07 | 株式会社島津製作所 | 質量分析データ解析装置及び質量分析データ解析用プログラム |
CN109738532B (zh) * | 2018-12-31 | 2022-07-22 | 复旦大学 | 一种自动解析稳定同位素标记糖链定量质谱数据的方法 |
GB2585258B (en) * | 2019-01-30 | 2022-10-19 | Bruker Daltonics Gmbh & Co Kg | Mass spectrometric method for determining the presence or absence of a chemical element in an analyte |
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2006
- 2006-04-27 US US11/914,279 patent/US20090026360A1/en not_active Abandoned
- 2006-04-27 KR KR1020077028906A patent/KR100942815B1/ko active IP Right Grant
- 2006-04-27 WO PCT/JP2006/308909 patent/WO2006120928A1/ja active Application Filing
- 2006-04-27 CN CN2006800044342A patent/CN101115991B/zh active Active
- 2006-04-27 JP JP2007528233A patent/JP4502009B2/ja active Active
- 2006-04-27 EP EP06745792A patent/EP1882931A4/en not_active Withdrawn
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2010
- 2010-04-26 US US12/767,135 patent/US8067729B2/en active Active
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Cited By (8)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
JP2007309661A (ja) * | 2006-05-16 | 2007-11-29 | Shimadzu Corp | クロマトグラフ質量分析装置 |
WO2009147699A1 (ja) * | 2008-06-04 | 2009-12-10 | 株式会社島津製作所 | 質量分析データ解析方法及び質量分析データ解析装置 |
JP5273144B2 (ja) * | 2008-06-04 | 2013-08-28 | 株式会社島津製作所 | 質量分析データ解析方法及び質量分析データ解析装置 |
US8666681B2 (en) | 2008-06-04 | 2014-03-04 | Shimadzu Corporation | Mass analysis data analyzing method and mass analysis data analyzing apparatus |
WO2019230000A1 (ja) * | 2018-06-01 | 2019-12-05 | 株式会社島津製作所 | 質量分析データ処理プログラム |
CN112272770A (zh) * | 2018-06-01 | 2021-01-26 | 株式会社岛津制作所 | 质谱分析数据处理程序 |
JPWO2019230000A1 (ja) * | 2018-06-01 | 2021-05-20 | 株式会社島津製作所 | 質量分析データ処理プログラム |
CN112272770B (zh) * | 2018-06-01 | 2024-02-27 | 株式会社岛津制作所 | 质谱分析数据处理程序 |
Also Published As
Publication number | Publication date |
---|---|
CN101115991A (zh) | 2008-01-30 |
US20100228498A1 (en) | 2010-09-09 |
JP4502009B2 (ja) | 2010-07-14 |
EP1882931A4 (en) | 2011-01-12 |
US20090026360A1 (en) | 2009-01-29 |
KR100942815B1 (ko) | 2010-02-18 |
EP1882931A1 (en) | 2008-01-30 |
KR20080009326A (ko) | 2008-01-28 |
JPWO2006120928A1 (ja) | 2008-12-18 |
CN101115991B (zh) | 2011-06-15 |
US8067729B2 (en) | 2011-11-29 |
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