What Is Chemometrics?

Andrew Kirmayer
Andrew Kirmayer
Woman with hand on her hip
Woman with hand on her hip

Chemometrics refers to the process of analyzing information from data often based on many variables. It can be used to see patterns in how data are organized, measure chemical properties of materials, and use mathematical models to classify information. In addition to analyzing the light spectrum of a substance or measuring acidity, chemometrics is often used for managing product quality and in manufacturing pharmaceuticals. Statistics and mathematics are typically used to accomplish such tasks. Methods such as exploratory data analysis, regression, and classification often help to group large quantities of data.

The spectral properties of different chemicals, which include how they can be identified using light and color, are often analyzed through chemometrics. Other types of measurements can be made as well. The scientific principles of the field are in many cases applied to spectrometers and other laboratory instruments. Scientists who use such equipment usually need a strong background in algebra and other applied mathematics.

What chemometrics generally adds to scientific processes is a way to speed up the classification of large amounts of data. Disparate data can be associated and organized out of hidden patterns. Outlying details are often used to find patterns as well as ongoing trends in a specific process. Complex sets of data can be mathematically grouped by using concepts such as principal component analysis as well as hierarchical cluster analysis.

Data can be grouped using these methods, and the variables that lead to different results are often determined as well. Scientists can also focus on specific properties that may be common to multiple sets of data. Results of known measurements can be compared to a variety of information by using regression analysis. In chemical engineering, methods called partial least squares and principal component regression are sometimes applied to make clearer measurements of data. They are often used in process control and to monitor production in a variety of industries.

These three classification methods in chemometrics are typically used to predict what group a sample belongs to. Data on similar samples can be used to make grouping decisions and predictions. Chemometrics is often applied to the calibration of spectroscopes, modeling of processes for monitoring systems and detecting faults, as well as designing scientific instruments. Data collection is typically simplified to save time, by avoiding the need to go through large quantities of information manually. Variations are often applied to other areas of science as well as engineering and business.

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