What is Chemometrics?

From developing life-saving pharmaceutical products to identifying counterfeit Scotch whiskies, chemometrics has a myriad of applications across a wide range of sectors and industries. Driven by chemical data, the multidisciplinary approach uses a variety of methods to extract information and make informed decisions.

In the book Medical Applications of Mass Spectrometry, chemometrics is described as “the chemical discipline that uses mathematical, statistical, and other methods employing formal logic to design or select optimal measurement procedures and experiments, and to provide maximum relevant chemical information by analysing chemical data.”

Below, we take a closer look at chemometrics and some of the different applications for the multifaceted discipline.

Chemometrics for oil analysis

Over the past decade, chemometrics has emerged as a valuable tool for oil and gas analysis. Around the world, chemometric methods are being used to analyse crude oil composition. Chemometrics is a valuable analytical tool in the petroleum geochemistry field and is also used to “fingerprint” oil spills and develop clean-up strategies.

British-based company SepSolve Analytical uses chemometric workflows to streamline Comprehensive Two-Dimensional Gas Chromatography (GCxGC) data analysis. The technique has proven especially useful when combining GCxGC with Time-of-Flight Mass Spectrometry (TOFMS). Improvements in chemometric software have allowed analysts to overcome bottlenecks and create faster, more efficient workflows.

The upcoming PEFTEC conference features several chemometrics-focussed seminars presented by industry experts. In his presentation Streamlining the Use of Chemometrics, Dr Brian Rohrback will spotlight the latest developments in chemometric methods and data analysis. Representing US-based company Infometrix, he will explore how artificial intelligence and machine learning will impact the refining and chemical product industries over the coming years.

Chemometrics and the environment

In a recent report published in the Journal of Environmental Management, the authors explored the use of chemometrics as a tool for environmental pollution analysis. “With the ever-increasing global population and industrialization, it has become a call of the hour to start taking care of the environment to balance the ecosystem,” reads the abstract. Co-authored by a team of environmental scientists from around the world, the article highlights the benefits of chemometrics over traditional pollution detection and monitoring techniques.

“Utilising chemometrics to study the environmental data is a revolutionary idea as it helps identify the relationship between sources of contaminations, environmental drivers, and their impact on the environment,” write the authors.

A multifaceted approach to oil analysis

Chemometrics is just one of many analytical techniques used in the oil and gas industry. From cutting-edge innovations like Two-Dimensional Liquid Chromatography (2D-LC) to thermal-based methods like Differential Scanning Calorimetry (DSC), find out more in ‘Which Instruments & Techniques Are Used for Fuel, Petrochemical & Oil Analysis?’