How Chemometrics is Impacting Green Chemistry Solutions


A recent study offers an inside look as to how chemometric modeling is directly impacting greener analytical solutions.

Article Highlights

  • Chemometric modeling in analytical chemistry enhances both quantitative and qualitative analyses, making procedures more environmentally friendly.
  • The study led by Dmitry Kirsanov and his team from St. Petersburg University evaluated the environmental impact of chemometric modeling using the Eco-Scale greenness score.
  • By integrating chemometric techniques with spectroscopic and electroanalytical methods, the study demonstrated a significant increase in the Eco-Scale score, indicating greener analytical methodologies.
  • Despite concerns about potential compromises in analytical precision, the benefits of using chemometrics in analytical chemistry outweigh the drawbacks, promoting sustainability and cost-effectiveness.

Chemometric modeling can help facilitate quantitative and qualitative analyses while making analytical procedures more environmentally friendly, according to a recent study published in TrAC Trends in Analytical Chemistry (1).

Chemometrics is a popular multidisciplinary data analysis approach used in the field of analytical chemistry. In spectroscopy, it refers to the use of multivariate analysis of chemical data obtained using spectroscopic techniques (2). Chemometrics is used to identify patterns, relationships, and trends in complex data sets, enabling scientists to make predictions, classify samples, and gain insights into complex chemical systems. Despite streamlining analytical procedures, the environmental ramifications of employing chemometrics have remained relatively unexplored.

Lead author Dmitry Kirsanov from St. Petersburg University and his team explored the role chemometric modeling has played in reshaping analytical chemistry towards greener solutions (1).

Abstract green digital background. Big data visualization. Science background. Big data complex with compounds. | Image Credit: © Vadym -

Abstract green digital background. Big data visualization. Science background. Big data complex with compounds. | Image Credit: © Vadym -

Kirsanov and his team employed the widely recognized Eco-Scale greenness score as their way to evaluate the environmental impact chemometric modeling might have. By harnessing a fusion of chemometric techniques with accessible spectroscopic and electroanalytical methods, they sought to obviate the necessity for hazardous and ecologically unfriendly reagents and protocols (1).

The Eco-Scale greenness score evaluates the greenness of analytical methodology (3). It examines the parameters of an analytical process, assigning penalty points to those that are not aligned with ideal green analysis (3). Researchers use this approach to try and make their methodologies more sustainable.

The researchers compiled a set of case studies to argue that the implementation of chemometric-based methodologies can increase the Eco-Scale score upwards by approximately 40 points in specific analytical scenarios (1). Their numerical assessment showed how the greenness enhancement originated from the adoption of chemometric-driven approaches. This paradigm shift stems from the substitution of intricate, environmentally taxing sample preparation procedures with rudimentary yet information-rich analytical instruments such as optical spectrometers and electroanalytical devices (1).

In previous studies, these simpler instruments would result in data that did not make sense under conventional univariate analysis (1). What chemometrics does in this instance is enable multivariate processing, which allows the analyst to obtain the information requested without the need for resource-intensive protocols (1). Ultimately, using multivariate processing courtesy of chemometrics saves the analyst time and money.

Not that there are no concerns that need to be addressed. Kirsanov and his team acknowledged in their paper that using streamlined sample preparation procedures and pared-down instrumentation increases the concern that analytical precision could be compromised (1). However, they argue that the benefits outweigh the drawbacks, in that the cost reduction savings and environmental sustainability gains make this strategy still an improvement over current methodologies (1).

This study shows how chemometrics could help propel analytical chemistry towards greener, more eco-conscious methodologies (1).


(1) Saveliev, M.; Panchuk, V.; Kirsanov, D. Math is Greener than Chemistry: Assessing Green Chemistry Impact of Chemometrics. TrAC Trends Anal. Chem. 2024, 172, 117556. DOI: 10.1016/j.trac.2024.117556

(2) Felix Instruments, Understanding Chemometrics for NIR Spectroscopy. Available at: (accessed 2024-04-18).

(3) Galuszka, A.; Migaszewski, Z. M.; Konieczka, P.; Namiesnik, J. Analytical Eco-Scale for Assessing the Greenness of Analytical Procedures. TrAC Trends Anal. Chem. 2012, 37, 61–72. DOI: 10.1016/j.trac.2012.03.013

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