Chemometric Analysis for Spectroscopy
Bridging the Gap between the State and Measurement of a Chemical Systemby Dongsheng Bu, PhD, Principal Scientist, CAMO Software Inc.
The science of chemometrics gives spectroscopists many efficient ways to solve the calibration problem for analysis of spectral data. Chemometrics can be used to enhance methods development and make routine use of statistical models for data analysis. Spectroscopists use software packages like The Unscrambler® for spectroscopic data analysis, modeling, classification and prediction to meet process monitoring and quality assurance needs. The spectroscopists' chemometrics requirements are:
Proper application of spectroscopic data pre-processing, to reduce and correct interferences such as overlapped bands, baseline drifts, scattering, and pathlength variation. Figure 1 shows NIR spectra of wheat samples that scatter effect is severe due to packing and size variation. Multiplicative Scatter Correction (MSC) pretreatment is recommended to build reliable relationship between wheat protein content and spectral data, for scatter correction.
Model validation and integration means to supply rigorous prediction, measurement QC and real-time product quality and process monitoring.
Spectroscopists need to use the following methods within a chemometrics software package to explore their data:
Principal Component Analysis (PCA)
Regression (PLS, PCR, MLR, 3-way PLS) and Prediction
SIMCA and PLS-DA Classification
Design of Experiments
ANOVA and Response Surface Methodology
Multivariate Curve Resolution (MCR)
For more information, contact Dongsheng Bu, PhD, Principal Scientist, CAMO Software, at email@example.com or by phone at 732-602-8886 x32.
AT A GLANCE
Chemometrics uses mathematical and statistical methods to improve understanding of chemical information
Chemometrics gives spectroscopists efficient ways to solve the calibration problem for analysis of spectral data
Spectroscopists use software packages for data analysis, modeling, classification and prediction
Chemometrics has become an essential part in the modern chemical and biomedical industries
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