EVALUATING DYNAMIC RANGE AND PEAK CAPACITY IN MASS SPECTROMETRY EXPERIMENTS

评估质谱实验中的动态范围和峰值容量

• 批准号: 7602158
• 负责人: Michael MacCoss
• 金额: $ 1.59万
• 依托单位: UNIVERSITY OF WASHINGTON
• 依托单位国家: 美国
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-09-01 至 2008-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7602158
• 关键词: Computer Retrieval of Information on Scientific Projects Database; Computer software; Count; Data; Data Files; Data Quality; Data Set; Dimensions; Funding; Grant; Institution; Mass Spectrum Analysis; Measurement; Measures; Noise; Numbers; Output; Peptides; Process; Proteins; Proteomics; Range; Reporting; Research; Research Personnel; Resources; Scanning; Signal Transduction; Source; Specific qualifier value; Time; United States National Institutes of Health; Width; interest; mass spectrometer; research study; software development

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. The value of mass spectrometry experiments is often assessed by the quantity and quality of results, especially in proteomics experiments where the information obtained (i.e., protein identifications) is often two or more steps removed from the raw data from which it is derived. The quality of an analysis can, however, be examined prior to the lengthy postprocessing steps required to arrive at that identification (e.g. SEQUEST processing), by examining attributes of the raw data. Critical but seldom-assessed measures of the quality of mass spectrometry experiments include general measures of data quality such as dynamic range, peak capacity, and the number of detected signals of interest. We are developing software to assess these quantities globally for each data set generated on our mass spectrometers. The software takes mass spectrometry data files in the MS1 and MS2 formats as inputs and: (1) counts the number of signals detected, where a "signal" is defined as a peak found and persisting across a large percentage of consecutive mass scans within user- specified windows of retention time and m/z units and above a user-specified signal-to-noise level; (2) computes the dynamic range, defined as the intensity of the most intense detected signal in the entire dataset divided by the intensity of the least intense detected signal; and (3) computes the peak capacity in each dimension of peptide separation by computing the width of the peaks and dividing the range over which measurements are made by this width. Output of the software consists of (1) a summary file in which dynamic range and peak capacity measurements, as well as other data attributes like number of spectra, are reported; (2) a filtered data file in MS1/MS2 format consisting only of the signals detected.

这个子项目是许多研究子项目中的一个 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， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 质谱实验的价值通常通过结果的数量和质量来评估，特别是在 蛋白质组学实验中获得的信息（即，蛋白质鉴定）通常需要两个或更多步骤 从它所来源的原始数据。然而，分析的质量可以在冗长的 通过检查原始数据的属性，确定达到该标识所需的后处理步骤（例如SEQUEST处理）。 数据质谱实验质量的关键但很少评估的措施包括以下一般措施： 数据质量，例如动态范围、峰值容量和感兴趣的检测信号的数量。 我们正在开发 我们的质谱仪生成的每个数据集都可以通过软件全面评估这些数量。 软件需要 MS 1和MS 2格式的质谱数据文件作为输入，并且：（1）计数检测到的信号的数目， 其中“信号”被定义为在用户内的大百分比的连续质量扫描中发现并持续存在的峰值， 保留时间和m/z单位的指定窗口，并高于用户指定的信噪比水平;（2）计算 动态范围，定义为整个数据集中最强检测信号的强度除以 最小强度的检测信号;和（3）通过以下计算肽分离的每个维度中的峰容量 计算峰的宽度并将进行测量的范围除以该宽度。 输出 软件包括（1）摘要文件，其中动态范围和峰值容量测量以及其他数据 报告光谱数量等属性;（2）MS 1/MS 2格式的过滤数据文件，仅包含信号 检测到