Chemometrics and qualitative analysis have a vibrant relationship

• Chemometrics plays a pivotal role in qualitative analysis.
• Chemometric methods expand applications of qualitative analysis.
• Qualitative and quantitative data are employed in qualitative analysis.
• High-dimensional data are a challenge for chemometrics in qualitative analysis.
• Chemometric method development should be combined with qualitative analysis.

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.