Abstract Comprehensive two-dimensional gas chromatography (GC×GC) offers detailed chemical information about volatile and semivolatile analytes from complex samples. However, the high complexity of the data structure encourages the development of new tools for a more efficient data handling and analysis. Although some tools have already been presented to overcome this challenge, there is still need for improvement. In this manuscript, we present a toolbox containing a pipeline for end-to-end basic GC×GC data processing which can be used for both, signal pre-processing and multivariate data analysis. The pre-processing algorithms perform signal smoothing, baseline correction, and peak alignment, while the multivariate analysis is done through Multiway Principal Component Analysis (MPCA). The software is capable to prepare the chromatographic data for further applications with other chemometric tools, e.g.: cluster analysis, regression, discriminant analysis, etc. The performance of this new software was tested on in-house experimental dataset and on two other published datasets.

中文翻译：

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RGCxGC 工具箱：用于综合二维气相色谱-质谱数据处理的 R 包

摘要 综合二维气相色谱 (GC×GC) 可提供复杂样品中挥发性和半挥发性分析物的详细化学信息。然而，数据结构的高度复杂性鼓励开发新工具以更有效地处理和分析数据。尽管已经提出了一些工具来克服这一挑战，但仍然需要改进。在这份手稿中，我们提出了一个工具箱，其中包含端到端基本 GC×GC 数据处理的管道，可用于信号预处理和多变量数据分析。预处理算法执行信号平滑、基线校正和峰对齐，而多变量分析通过多路主成分分析 (MPCA) 完成。