Understand chemical data.
Chemometrics is the use of mathematical and statistical methods to improve the understanding of chemical information and to correlate quality parameters or physical properties to analytical instrument data.
Application of Chemometrics
- To explore possible outliers and indicate whether there are patterns or trends in the data
- PCA is an important part of chemometrics and provides the most compact representation of all the variation in a data table
- Exploratory algorithms such as principal component analysis (PCA) are designed to reduce large complex data sets into a series of optimized and interpretable size
- To predict related properties that are easier to measure
- The goal of chemometric regression analysis is to develop a model which correlates the information in the set of known measurements to the desired property. Chemometric algorithms for performing regression include partial least squares (PLS) and principal component regression (PCR)
- Chemometric regression is extensively used in making decisions relating to product quality in the on-line monitoring and process control industry where fast and expensive systems are needed to test
- To assign to predefined categories to samples and predicting an unknown sample as belonging to one of several distinct groups
- A classification model is used to predict a sample’s class based on closest examples. K-nearest neighbour (k-NN) is primarily used in chemometrics
- Chemometrics helps in standardizing data. The classification models are more reliable and include the ability to reveal unusual samples in the data
Chemometrics is typically used for:
- Spectroscopic calibrations
- Process modeling for optimisation
- Process models for monitoring and fault detection
- Dynamic model identification for process control
- Multivariate statistical process control
- Process analytical instrument standardisation
- Analytical instrument design and development
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Book: An introduction to Multivariate Analysis
All updated 6th edition of the best selling book on chemometrics and multivariate techniques, covering PLS, PCA, TOS, DoE and much more.