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Quality Assessment of Peptide Tandem Mass Spectra

机译:肽串联质谱的质量评估

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Tandem mass spectrometry has emerged as a cornerstone of high throughput proteomic studies owing in part to various high throughput search engines which are used to interpret these tandem mass spectra. However, majority of experimental tandem mass spectra cannot be interpreted by any existing search engines or other methods. There are many reasons why this happens. However, one of the most important reasons is that majority of experimental spectra are of too poor quality to be interpretable. It wastes time to interpret these "uninterpretable" spectra by search engines or other methods. Therefore, if a powerful filter that could eliminate those spectra with poor quality is applied before any interpretations, it could significantly save the interpretation time of a whole set of spectra using search engines such as SEQUEST. This paper proposes a novel method to assess the quality of tandem mass spectra, and then use this method to develop a powerful filter that can eliminate majority of poor quality spectra while losing very minority of high quality spectra. First, a number of features are proposed to describe the quality of tandem mass spectra. The proposed method maps each tandem spectrum into a feature vector. Then Fisher linear discriminant analysis (FLDA) is employed to construct the classifier (the filter) which discriminates the high quality spectra from the poor quality ones. The proposed method has been tested on two tandem mass spectra datasets acquired by ion trap mass spectrometers. Computational experiments illustrate that the proposed method outperforms existing ones. The proposed method is generic, and is expected to be applicable to assessing the quality of spectra acquired by instruments other than ion trap mass spectrometers.
机译:串联质谱已成为高通量蛋白质组学研究的基石,部分原因是用于解释这些串联质谱的各种高通量搜索引擎。但是,大多数实验串联质谱都无法通过任何现有的搜索引擎或其他方法来解释。发生这种情况的原因有很多。但是,最重要的原因之一是大多数实验光谱的质量太差,无法解释。浪费时间通过搜索引擎或其他方法来解释这些“无法解释的”光谱。因此,如果在进行任何解释之前应用了一个功能强大的滤波器,可以消除那些质量较差的光谱,则可以使用诸如SEQUEST之类的搜索引擎显着节省整套光谱的解释时间。本文提出了一种评估串联质谱图质量的新方法,然后使用该方法开发了一种功能强大的过滤器,该过滤器可以消除大部分质量差的质谱图,同时又损失了极少数的高质量质谱图。首先,提出了许多功能来描述串联质谱的质量。所提出的方法将每个串联频谱映射到一个特征向量。然后,采用Fisher线性判别分析(FLDA)来构造分类器(滤波器),以区分高质量光谱和劣质光谱。所提出的方法已经在离子阱质谱仪获得的两个串联质谱数据集上进行了测试。计算实验表明,该方法优于现有方法。所提出的方法是通用的,有望应用于评估由离子阱质谱仪以外的仪器获得的光谱质量。

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