Koo Imhoi, Kim Seongho, Shi Biyun, Lorkiewicz Pawel, Song Ming, McClain Craig, Zhang Xiang
Department of Chemistry, University of Louisville, Louisville, KY 40208, USA; Center for Regulatory and Environmental Analytical Metabolomics, University of Louisville, Louisville, KY 40208, USA.
Biostatistics Core, Karmanos Cancer Institute, Department of Oncology, School of Medicine, Wayne State University, Detroit, MI 48201, USA.
J Chromatogr A. 2016 May 27;1448:107-114. doi: 10.1016/j.chroma.2016.04.064. Epub 2016 Apr 23.
We report software entitled EIder (EI mass spectrum identifier) that provides users with eight literature reported spectrum matching algorithms for compound identification from gas chromatography mass spectrometry (GC-MS) data. EIder calculates retention index according to experimental conditions categorized by column class, column type and data type, where 9 empirical distribution functions of the absolute retention index deviation to its mean value were constructed using the National Institute of Standards and Technology (NIST) 2011 retention index database to improve the accuracy of compound identification. EIder filters compound candidates based on elementary composition and derivatization reagent, and automatically adds the molecular information of the native compound to each derivatized compound using a manually created database. When multiple samples are analyzed together, EIder performs cross-sample alignment and provides an option of using an average mass spectrum for compound identification. Furthermore, a suite of graphical user interfaces are implemented in EIder to allow users to both manually and automatically modify the identification results using experimental information at various analysis stages. Analysis of three types of GC-MS datasets indicates that the developed EIder software can improve the accuracy of compound identification.
我们报告了一款名为EIder（电子电离质谱标识符）的软件，它为用户提供了八种文献报道的光谱匹配算法，用于从气相色谱 - 质谱（GC-MS）数据中鉴定化合物。EIder根据按柱类别、柱类型和数据类型分类的实验条件计算保留指数，利用美国国家标准与技术研究院（NIST）2011保留指数数据库构建了绝对保留指数与其平均值偏差的9个经验分布函数，以提高化合物鉴定的准确性。EIder基于元素组成和衍生化试剂对化合物候选物进行筛选，并使用手动创建的数据库自动将天然化合物的分子信息添加到每个衍生化化合物中。当一起分析多个样品时，EIder会进行跨样品比对，并提供使用平均质谱进行化合物鉴定的选项。此外，EIder中实现了一套图形用户界面，允许用户在各个分析阶段使用实验信息手动和自动修改鉴定结果。对三种类型的GC-MS数据集的分析表明，所开发的EIder软件可以提高化合物鉴定的准确性。
