Data handling and data analysis in metabolomic studies of essential oils using GC-MS

Abstract

Gas chromatography electron impact ionization mass spectrometry (GC-EI-MS) has been, and remains, the most widely applied analytical technique for metabolomic studies of essential oils. GC-EI-MS analysis of complex samples, such as essential oils, creates a large volume of data. Creating predictive models for such samples and observing patterns within complex data sets presents a significant challenge and requires application of robust data handling and data analysis methods. Accordingly, a wide variety of software and algorithms has been investigated and developed for this purpose over the years. This review provides an overview and summary of that research effort, and attempts to classify and compare different data handling and data analysis procedures that have been reported to-date in the metabolomic study of essential oils using GC-EI-MS.