发明名称 |
A 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. |
申请公布号 |
GB2417557(B) |
申请公布日期 |
2008.05.21 |
申请号 |
GB20050023990 |
申请日期 |
2004.05.26 |
申请人 |
WATERS INVESTMENTS LIMITED |
发明人 |
JOSE CASTRO-PEREZ;ROBERT PLUMB;HILARY MAJOR;STEVE PREECE;MARTIN LUNT;JEFF GOSHAWK;MARC VICTOR GORENSTEIN |
分类号 |
G01N30/86;G01N30/72;G01N30/78 |
主分类号 |
G01N30/86 |
代理机构 |
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代理人 |
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主权项 |
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地址 |
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