CHEMOMETRICS AND GEOCHEMICAL INTERPRETATION

The primary bottleneck in understanding the geochemistry of a set of samples is in the interpretation of the data. Although much has been done to speed up the sample preparation and instrumental processing, the task of extracting information from this data is largely done by human cognition. Chemometric tools are designed to extract meaning from data in general, and use the patterns found to infer the properties of future samples. Integrating chemometrics into the interpretation of instrument data allows much of the routine interpretation to be automated and handled in real time.

Much of the geochemical work involves processing of chromatographic data. In this paper, we show several applications of chemometric technology to both streamline and enhance interpretation of chromatograms. Ultimately, the applications fall into one of two categories: qualitative and quantitative analysis. Chemometric qualitative assessment spans applications like fingerprinting crude oils and correlating oils to their sources. Multivariate mixture analysis facilitates applications like source apportionment (exploration) or back-blending (refining). The advantages and pitfalls of automating interpretation are described.