gcxgclab: An R Package for Two-Dimensional Gas Chromatography\nPreprocessing and Analysis

Comprehensive\ntwo-dimensional gas chromatography (GC×GC) is\nan established technique capable of chromatographically separating\nthousands of analytes in complex matrices. When coupled with highly\nsensitive detectors such as a high-resolution mass spectrometer, these\ninstruments produce large multidimensional data sets. A prevailing\nchallenge for GC×GC users is efficient data handling and analysis.\nAlthough commercial software packages exist for GC×GC data analysis,\nthese platforms are typically optimized for low-throughput qualitative\ndata interpretation utilizing desktop computer systems. Additionally,\ncommercial GC×GC data processing packages offer little flexibility\nto explore custom or novel data processing concepts. In this work,\nan open-source R package, called “<i>gcxgclab</i>”, was developed as an alternative data processing package\nfor GC×GC users and offers data preprocessing and analysis functions\nincluding baseline correction, smoothing, phase shift, peak detection,\npeak alignment, extracted ion chromatogram, mass spectra extraction,\nmass defect analysis, and targeted and nontargeted analysis. This\npackage was designed to be customizable and allows for batch data\nprocessing on desktops or high-performance computing systems to increase\nthe throughput. <i>gcxgclab</i> is available for free on\nthe Comprehensive R Archive Network (CRAN) at https://cran.r-project.org/web/packages/gcxgclab/index.html.