Chemometrics and qualitative analysis have a vibrant relationship

摘要

In analytical chemistry, qualitative analysis is often associated with compound identification, while chemometrics offers a wide spectrum of data-analysis methods that extend the application of qualitative analysis beyond compound identification, All chemical analyses that have a qualitative goal can or should be considered as qualitative chemical analysis. Thanks to chemometrics, both qualitative and quantitative data can be included in qualitative analysis and modeled towards a qualitative analysis goal. We provide an extensive overview on the vibrant relationship between chemometrics and qualitative analysis. It includes a description of chemometric methods, their real-life applications in qualitative analysis, challenges and possible solutions. Undoubtedly, the role of chemometrics will become pivotal in the future when more possibilities of qualitative analysis will be explored and new chemometric approaches will be developed for high-dimensional data. (C) 2015 Elsevier B.V. All rights reserved.