EIder: A compound identification tool for gas chromatography mass spectrometry data

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. Elder 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, Elder 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 Elder 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. (C) 2016 Elsevier B.V. All rights reserved.