Forensic Chemistry Division, Southern District Office, National Forensic Service, Yangsan 626-815, Republic of Korea.
Anal Biochem. 2012 Jul 15;426(2):94-102. doi: 10.1016/j.ab.2012.04.010. Epub 2012 Apr 13.
After gas chromatography-mass spectrometry (GC-MS) analysis, data processing, including retention time correction, spectral deconvolution, peak alignment, and normalization prior to statistical analysis, is an important step in metabolomics. Several commercial or free software packages have been introduced for data processing, but most of them are vendor dependent. To design a simple method for Agilent GC/MS data processing, we developed an in-house program, "CompExtractor", using Microsoft Visual Basic. We tailored the macro modules of an Agilent Chemstation and implanted them in the program. To verify the performance of CompExtractor processing, 30 samples from the three species of the genus Papaver were analyzed with Agilent 5973 MSD GC-MS. The results of CompExtractor processing were compared with those of AMDIS-SpectConnect processing by hierarchical cluster analysis (HCA) and principal component analysis (PCA). The two methods showed good classification according to their species in HCA. The PC1+PC2 scores were 54.32-63.62% for AMDIS-SpectConnect and 56.65-85.92% for CompExtractor in PCA. Although the CompExtractor processing method is an Agilent GC-MS-specific application and the target compounds must be selected first, it can extract the target compounds more precisely in the raw data file with batch mode and simultaneously assemble the matrix text file.
在气相色谱-质谱联用（GC-MS）分析后，数据处理，包括保留时间校正、光谱解卷积、峰对齐和标准化，是代谢组学的重要步骤。已经引入了几种商业或免费的软件包进行数据处理，但大多数都是供应商依赖的。为了设计一种简单的安捷伦 GC/MS 数据处理方法，我们使用 Microsoft Visual Basic 开发了一个内部程序，“CompExtractor”。我们定制了 Agilent Chemstation 的宏模块并将其植入程序中。为了验证 CompExtractor 处理的性能，我们用安捷伦 5973 MSD GC-MS 分析了三种罂粟属植物的 30 个样本。CompExtractor 处理的结果通过层次聚类分析（HCA）和主成分分析（PCA）与 AMDIS-SpectConnect 处理的结果进行比较。根据 HCA 中的物种，这两种方法的分类效果都很好。在 PCA 中，AMDIS-SpectConnect 的 PC1+PC2 得分分别为 54.32-63.62%，CompExtractor 的得分分别为 56.65-85.92%。虽然 CompExtractor 处理方法是一种特定于安捷伦 GC-MS 的应用程序，并且必须首先选择目标化合物，但它可以在批处理模式下更精确地从原始数据文件中提取目标化合物，并同时组装矩阵文本文件。
