Pre-processing Applied to Instrumental Data in Analytical Chemistry: A Brief Review of the Methods and Examples

Abstract

The field of analytical chemistry has been significantly advanced by the availability of state-of-the-art instrumentation, allowing for the development of novel applications in this field. However, in many cases, the direct interpretation of the recorded data is often not straightforward, hence some level of pre-processing is required (e.g., baseline correction, derivatives, normalization, smoothing). These techniques have become a critical first step for the successful analysis of the data recorded, and it is recommended to use them before the application of chemometrics (e.g., classification, calibration development). The aim of this paper is to provide with an overview of the most used pre-processing methods applied to instrumental analytical methods (e.g., spectroscopy, chromatography). Examples of their application in near infrared and UV-VIS spectroscopy as well as in gas chromatography will be also discussed. Overall, this paper provides with a comprehensive understanding of pre-processing techniques in analytical chemistry, highlighting their importance during the analysis and interpretation of data, as well as during the development of accurate and reliable chemometric models.

Keywords:

• Derivatives
• instrumentation
• normalization
• smoothing

Additional information

Funding

This research received no external funding.

Notes on contributors

D. Cozzolino

Dayananda, B., Owen, S.; Kolobaric, A.; Chapman, J. and Cozzolino D. contributed equally to this work.