Chemometrics
- Applies mathematical and statistical methods to make sense of large or complex chemical datasets.
- Commonly used to analyze spectral data and to improve accuracy and precision in analytical methods.
- Helps identify chemical composition and factors affecting measurement performance.
Definition
Section titled “Definition”Chemometrics is a branch of chemistry that involves the use of mathematical and statistical techniques to analyze and interpret chemical data.
Explanation
Section titled “Explanation”Chemometrics provides tools to extract meaningful information from large and complex datasets produced in chemical analysis. It is applied to reveal underlying chemical processes and phenomena, to interpret spectra, and to assess or optimize analytical measurement procedures. By applying statistical and mathematical methods to data from instruments (for example, spectrometers or chromatographs), chemists can determine composition, identify factors affecting measurements, and adjust methods to improve performance.
Examples
Section titled “Examples”Spectroscopy
Section titled “Spectroscopy”Chemometrics is used to analyze the spectra of chemical compounds and identify their molecular structures. For example, infrared spectroscopy is used to determine functional groups present in a molecule, such as -OH (hydroxyl) and -C=O (carbonyl). Applying chemometric methods to the infrared spectra of a sample enables determination of the types and proportions of functional groups present.
Analytical chemistry
Section titled “Analytical chemistry”Chemometrics is used to improve the accuracy and precision of chemical measurements. For instance, chemometric methods can be used to develop and optimize analytical methods such as those used in chromatography or mass spectrometry. By analyzing data from these methods, chemists can identify factors that affect accuracy and precision and adjust the methods to improve performance.
Use cases
Section titled “Use cases”- Spectral analysis (including infrared spectroscopy) to identify molecular structures and functional groups.
- Development and optimization of analytical methods in chromatography and mass spectrometry to improve measurement accuracy and precision.
Notes or pitfalls
Section titled “Notes or pitfalls”- Chemometrics addresses challenges posed by increasingly complex chemical data; the field is described as rapidly growing, with new methods and techniques being developed constantly.
Related terms
Section titled “Related terms”- Spectroscopy
- Infrared spectroscopy
- Functional groups (e.g., -OH, -C=O)
- Analytical chemistry
- Chromatography
- Mass spectrometry