HUM: A review of hydrochemical analysis using ultraviolet-visible absorption spectroscopy and machine learning

Abstract

There is a need to develop improved methods for water quality analysis. Traditionally, water quality analysis is performed in a laboratory on discrete samples or in the field with simple sensors, but these methods have inherent limitations. Ultraviolet-visible absorption spectroscopy (UVAS) is a commonly used laboratory technique for water quality analysis and is being applied more broadly in combination with machine learning (ML) to allow for the detection of multiple analytes without sample pretreatments. This methodology (referred to here as Hydrochemical analysis using Ultraviolet-visible absorption spectroscopy and Machine learning; 'HUM') can be applied in the laboratory or in situ while requiring less time, labor, and materials compared to traditional laboratory analysis. HUM has been used for the quantification of a variety of chemicals in a variety of settings, but information is lacking related to instrumental setup, sample requirements, and data analysis procedures. For instance, there is a need to investigate the influence of spectral parameters (e.g., sensitivity, signal-to-noise ratio, and spectral resolution) on measurement error. There is also a lack of research aimed at developing ML algorithms specifically for HUM. Finally, there are emerging concepts such as sensor fusion and model-sensor fusion which have been applied to similar fields but are not common in studies involving HUM. This review suggests the need for further studies to better understand the factors that influence HUM measurement accuracy along with the need for hardware and software developments so that the methodology can ultimately become more robust and standardized. This, in turn, could increase its adoption in both academic and non-academic settings. Once the HUM methodology has matured, it could help to reduce the environmental impacts of society by improving our understanding and management of environmental systems through high-frequency data collection and automated control of water quality in environmentally relevant systems.

Keywords: Machine learning; Review; UV-visible absorption spectroscopy; Water quality.