MetAlign: Interface-Driven, Versatile Metabolomics Tool for Hyphenated Full-Scan Mass Spectrometry Data Preprocessing

被引：547

作者：

Lommen, Arjen ^{[1
]}

机构：

[1] Wageningen UR, RIKILT Inst Food Safety, NL-6700 AE Wageningen, Netherlands

来源：

ANALYTICAL CHEMISTRY | 2009年 / 81卷 / 08期

关键词：

LIQUID-CHROMATOGRAPHY; DIFFERENTIAL ANALYSIS; ALIGNMENT; EXTRACTION; PROFILE;

D O I：

10.1021/ac900036d

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

Hyphenated full-scan MS technology creates large amounts of data. A versatile easy to handle automation tool aiding in the data analysis is very important in handling such a data stream. MetAlign software-as described in this manuscript-handles a broad range of accurate mass and nominal mass GC/MS and LC/MS data. It is capable of automatic format conversions, accurate mass calculations, baseline corrections, peak-picking, saturation and mass-peak artifact filtering, as well as alignment of up to 1000 data sets. A 100 to 1000-fold data reduction is achieved. MetAlign software output is compatible with most multivariate statistics programs.

引用

页码：3079 / 3086

页数：8

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