Chemometrics

Chemometrics applies mathematical, statistical, and computational methods to extract information from chemical data and design chemical experiments.

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Principal component analysis: A statistical method that summarizes correlated variables using a smaller set of orthogonal components. It compresses spectra and other high-dimensional chemical measurements while revealing dominant patterns.
Near-infrared spectroscopy: An analytical technique that measures absorption of near-infrared light by molecular overtones and combinations. Chemometric calibration extracts composition from its broad, overlapping spectral bands.
Multivariate statistics: Statistical methods for analyzing observations described by multiple variables. Chemometrics adapts these methods to structured chemical measurements and questions.
Univariate analysis: Statistical analysis that considers one variable at a time. Chemometrics often exploits relationships among many variables that separate tests ignore.
Partial least squares regression: A regression method that predicts outcomes from many correlated predictors by constructing latent variables. It is widely used to calibrate chemical measurements against concentrations or other reference values.
Raman spectroscopy: A spectroscopic technique that measures light shifted in energy by molecular vibrations. Multivariate analysis helps interpret complex Raman spectra and quantify mixtures.
Regression analysis: A family of methods that models relationships between outcome variables and predictors. Many chemometric calibrations are regression models linking measurements to chemical properties.
Classical least squares: A calibration method that models measured signals as combinations of known component responses. Its assumptions differ from inverse methods such as partial least squares when signals overlap.
Multivariate calibration: The construction of quantitative models relating multiple measured signals to one or more chemical properties. It converts multichannel instrument responses into quantitative chemical predictions.
Process analytical technology: A framework for measuring and controlling pharmaceutical manufacturing processes during production. Chemometric models translate process measurements into estimates of material and product quality.