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Quality assessment of tandem mass spectra using support vector machine (SVM)

机译:使用支持向量机(SVM)进行串联质谱的质量评估

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Background Tandem mass spectrometry has become particularly useful for the rapid identification and characterization of protein components of complex biological mixtures. Powerful database search methods have been developed for the peptide identification, such as SEQUEST and MASCOT, which are implemented by comparing the mass spectra obtained from unknown proteins or peptides with theoretically predicted spectra derived from protein databases. However, the majority of spectra generated from a mass spectrometry experiment are of too poor quality to be interpreted while some of spectra with high quality cannot be interpreted by one method but perhaps by others. Hence a filtering algorithm that removes those spectra with poor quality prior to the database search is appealing. Results This paper proposes a support vector machine (SVM) based approach to assess the quality of tandem mass spectra. Each mass spectrum is mapping into the 16 proposed features to describe its quality. Based the results from SEQUEST, four SVM classifiers with the input of the 16 features are trained and tested on ISB data and TOV data, respectively. The superior performance of the proposed SVM classifiers is illustrated both by the comparison with the existing classifiers and by the validation in terms of MASCOT search results. Conclusion The proposed method can be employed to effectively remove the poor quality spectra before the spectral searching, and also to find the more peptides or post-translational peptides from spectra with high quality using different search engines or de novo method.
机译:背景技术串联质谱法对于快速鉴定和表征复杂生物混合物的蛋白质成分已变得特别有用。已经开发了用于肽鉴定的强大数据库搜索方法,例如SEQUEST和MASCOT,这些方法通过比较从未知蛋白质或肽获得的质谱图与从蛋白质数据库得出的理论预测质谱图来实现。但是,质谱实验产生的大多数光谱质量太差,无法解释,而某些高质量的光谱不能用一种方法解释,而可能用其他方法解释。因此,在数据库搜索之前去除质量较差的那些光谱的过滤算法很有吸引力。结果本文提出了一种基于支持向量机(SVM)的方法来评估串联质谱的质量。每个质谱图都映射到16个建议的特征中以描述其质量。根据SEQUEST的结果,分别在ISB数据和TOV数据上训练和测试了具有16个功能输入的四个SVM分类器。通过与现有分类器的比较以及通过对MASCOT搜索结果的验证,可以说明所提出的SVM分类器的优越性能。结论所提出的方法可以有效地去除光谱搜索之前质量较差的光谱,并且可以使用不同的搜索引擎或从头方法从高质量的光谱中找到更多的肽段或翻译后肽段。

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