INFORMATICS DEVELOPMENT: CHALLENGES AND SOLUTIONS FOR MALDI MASS SPECTROMETRY

这个子项目是许多利用 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可在其他CRISP条目中表示。所列机构为 中心，但不一定是研究者所在的机构。 基质辅助激光解吸/电离质谱（MALDI-MS）已成功地应用于通过分析蛋白质、肽和核酸来阐明生物学问题。在这里，我们回顾了不同的方法来分析由MALDI-MS产生的数据。分析的第一步是处理原始数据，找到对应于分析物的峰。峰的特征在于它们的面积（或高度）和它们的质心。峰面积可用作分析物的量的量度，并且质心可用于确定分析物的质量。然后将质量与分析物的模型进行比较，并根据这些模型与数据的拟合程度对其进行排名，并计算其显著性。这允许确定分析物的身份（序列和修饰）。我们展示了如何将这种一般的数据分析工作流程应用于蛋白质和核酸化学以及蛋白质组学。描述这项工作的手稿已发表在《质谱评论》上，第二篇论文正在印刷中。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) has been successfully applied to elucidating biological questions trough the analysis of proteins, peptides, and nucleic acids. Here, we review the different approaches for analyzing the data that is generated by MALDI-MS. The first step in the analysis is the processing of the raw data to find peaks that correspond to the analytes. The peaks are characterized by their areas (or heights) and their centroids. The peak area can be used as a measure of the quantity of the analyte, and the centroid can be used to determine the mass of the analyte. The masses are then compared to models of the analyte, and these models are ranked according to how well they fit the data and their significance is calculated. This allows the determination of the identity (sequence and modifications) of the analytes. We show how this general data analysis workflow is applied to protein and nucleic acid chemistry as well as proteomics. A manuscript describing this work been published in Mass Spectrometry Reviews and a second paper is in press.