SpecAlign——质谱数据集的处理与比对

SpecAlign--processing and alignment of mass spectra datasets.

作者信息

Wong Jason W H, Cagney Gerard, Cartwright Hugh M

机构信息

Chemistry Department, Oxford University, Physical and Theoretical Chemistry Laboratory, UK.

出版信息

Bioinformatics. 2005 May 1;21(9):2088-90. doi: 10.1093/bioinformatics/bti300. Epub 2005 Feb 2.

DOI:10.1093/bioinformatics/bti300

PMID:15691857

Abstract

SUMMARY

Pre-processing of chromatographic profile or mass spectral data is an important aspect of many types of proteomics and biomarker discovery experiments. Here we present a graphical computational tool, SpecAlign, that enables simultaneous visualization and manipulation of multiple datasets. SpecAlign not only provides all common processing functions, but also uniquely implements an algorithm that enables the complete alignment of each mass spectrum within a loaded dataset. We demonstrate its utility by aligning two datasets each containing six spectra; one set was acquired prior to instrument calibration and the other following calibration.

AVAILABILITY

The software is free of charge and available for download from http://ptcl.chem.ox.ac.uk/~jwong/specalign. Supports Windows operating systems including Windows 9X/NT/2000/XP.

摘要

色谱图或质谱数据的预处理是多种蛋白质组学和生物标志物发现实验的一个重要方面。在此，我们展示了一种图形化计算工具SpecAlign，它能够同时可视化和处理多个数据集。SpecAlign不仅提供所有常见的处理功能，而且独特地实现了一种算法，该算法能够对加载数据集中的每个质谱进行完全对齐。我们通过对齐两个各包含六个光谱的数据集来证明其效用；一组是在仪器校准之前采集的，另一组是在校准之后采集的。