发明名称 |
System and method for metabonomics directed processing of LC-MS or LC-MS/MS data |
摘要 |
A method of programmatically reducing a set of collected LC-MS or LC-MS/MS data such that true chromatographic and MS peaks are identified for use in Metabonomics is disclosed. The identified peaks are used to create a list of LC/MS, GC/MS, DIOS-MS or MALDI-MS signals and responses for a batch of samples which appear in a Master Entity List. The samples in the Master Entity List are then subjected to isotope de-clustering and adduct removal prior to chemometrics being applied to automatically identify biomarkers. An LC-MS/MS or LC/MS, GC/MS, DIOS-MS or MALDI-MS acquisition list is generated for the signals identified as responsible for the PLS-DA or PCA separation. The LC or GC retention time, exact mass and MS/MS spectrum may be compared to databases of known compounds and identified compounds associated with biological parameters may be stored in a new compound database.
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申请公布号 |
US2006151688(A1) |
申请公布日期 |
2006.07.13 |
申请号 |
US20050288588 |
申请日期 |
2005.11.29 |
申请人 |
WATERS INVESTMENTS LIMITED |
发明人 |
CASTRO-PEREZ JOSE;PLUMB ROBERT;MAJOR HILARY;PREECE STEVE;LUNT MARTIN;GOSHAWK JEFFREY;GORENSTEIN MARC V. |
分类号 |
B01D59/44;G01N30/72;G01N30/78;G01N30/86 |
主分类号 |
B01D59/44 |
代理机构 |
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