Using NIR Spectroscopy for Quantitative and Qualitative Measurements

What You Will Learn
· The origin of NIR spectral bands
· How a NIR spectrophotometer works
· Interpretation of spectra
· Designing effective calibration experiments
· PCA, PLS, and MLR techniques
· Interpretation of loadings, scores, and regression coefficient vectors

Who Should Attend
Scientists and technicians who wish to identify or quantify materials in samples with little or no sample preparation. Anyone who works in an analytical lab employing NIR Spectroscopy. Managers who wish to gain in depth knowledge about the capabilities of today’s powerful NIR analytical methods. The course employs no vector mathematical notation, but a knowledge of basic algebra will be helpful. Prior use or knowledge of NIR methods is not required.

DAY 1:
The Basics of NIR Analysis
The origin of bands in the NIR
· Certain electronic transitions
· Overtones and combinations of vibrational transitions
· Reflectance and Transmission
· Light Source and Detectors
· Obtaining Reference and Sample Scans
· Measuring instrument and data quality
· Instrument Manufacturer Software
· Independent Chemometric Software
Interpretation of Spectra
· The contributions of various constituents
· Spectral pre-treatments to enhance observable
features: · Derivatives
MSC, Multiple Scatter Correction SNV, Standard Normal Variate Calibration
· Training Sample Set
· Validation Sample Set
· Test Sets
Qualitative Analysis
· PCA, Principal Component Analysis
· SIMCA, Soft Independent Modeling of Class Analogy
Quantitative Analysis
· MLR, Multiple Linear Regression
· PCR, Principal Component Regression
PLS, Partial Least Squares regression

DAY 2:
Using Chemometric Software for Actual Problems
· Case studies demonstrate the principles presented in Day 1
· How to use Grams, Pirouette and Unscrambler
· How to use Excel and Powerpoint to advantage
· Documentation of calibrations
· Examples from various fields
· Food and Agricultural Products
· Pharmaceuticals
· Chemical Industry
Attendees are encouraged to submit their data for analysis.
Please contact the instructor prior to class for details on media and formats.
Further Resources
· Books
· Internet Discussion Groups

David W. Hopkins has been a NIR Consultant for more than 10 years, and has more than 30 years experience in spectroscopy. He has contributed to many projects in NIR applications in NIR instrument manufacturing companies and industrial users of NIR instrumentation. Dr. Hopkins has published papers and scientific articles, and has presented lectures at many international meetings, recently gaining notoriety as winner of the Software Shootout at the 2002 International Diffuse Reflectance Conference. He earned his Ph.D. from the University of California, San Diego.

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