Software Platform for High-Throughput Glycomics
Software Platform for High-Throughput Glycomics
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DOI：
10.1021/ac802408f
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发表时间：
2009-05-01
影响因子：
7.4
通讯作者：
Peter-Katalinic, J.
中科院分区：
文献类型：
--
作者：
Vakhrushev, S. Y.;Dadimov, D.;Peter-Katalinic, J.
质谱法（MS）是低聚糖结构分析的重要工具，具有准确性高、灵敏度高、分析速度快等特点，同时具有通用、灵活的分析方法。在糖组学项目中，质谱分析是速度决定步骤，因为与蛋白质组学不同，用于高通量糖质谱解释的软件平台不是完全自动化的，仍然依赖于高度专业化的知识。对于公开可用的软件，手动MS数据预处理的初始步骤主要是考虑到已经存储在数据库中的聚糖结构的操作。特别是，单同位素峰必须手工确定或导入。在这篇文章中，我们描述了我们在糖组学中开发的MS数据评估平台，该平台只需要很少的人为干预。所提出的SysBioWare平台允许将原始MS数据导入光谱浏览器，并在去噪和小波分析后对检测到的峰进行同位素分组。单同位素m/z值呈现与原始MS谱相关联的峰列表，并允许根据调整的构建块库进行成分分配。该平台已应用于人尿糖，作为快速分配已知或/和新结构的有力工具。
Mass spectrometry (MS) is a key tool for structural analysis of oligosaccharides because of its high accuracy, sensitivity, and speed on one hand and because of the general and flexible protocols on the other. In glycomics projects the analysis of mass spectra is the speed determining step because, unlike in proteomics, software platforms for high-throughput glycan mass spectra interpretation are not fully automated and still depend on highly specialized knowledge. For the publicly available software, initial steps for manual MS data preprocessing are required mostly considering operations with glycan structures already stored in databases. In particular, monoisotopic peaks have to be manually determined or imported. In this contribution we describe our development of a platform for MS data evaluation in glycomics that demands only a low human intervention. The proposed platform named SysBioWare is constructed to allow import of the raw MS data to the spectrum browser and to perform isotopic grouping of detected peaks after denoising and wavelet analysis. Monoisotopic m/z values render peak list association with the raw MS spectrum and allow compositional assignment according to the tuned building block library. This platform has been applied to human urine glycome as a potent tool for rapid assignment of already known or/and novel structures.