Experimental Design, Near-Infrared Spectroscopy, and Multivariate Calibration: An Advanced Project in a Chemometrics Course

Abstract

A chemometrics course is offered to students in their fifth semester of the chemistry undergraduate program that includes an in-depth project. Students carry out the project over five weeks (three 8-h sessions per week) and conduct it in parallel to other courses or other practical work. The students conduct a literature search, carry out laboratory work, and write a technical report on a research subject of self-choice. In the project described here, the students worked on experimental design, using near-infrared spectroscopy and multivariate calibration, to develop methods to predict the properties of biodiesel and diesel blends. In addition to dealing with the chemometric tasks, the students synthesized the biodiesel sample and understood the importance as a renewable energy source.

Chemometrics and Experimental Design for the Quantification of Nitrate Salts in Nitric Acid: Near-Infrared Spectroscopy Absorption Analysis

“…The RMSEP was separated into bias and standard error of prediction (SEP) using Eqs. 3 and 4, respectively, and compared using a 95% t confidence interval following a method outlined previously 18,41,42 bias ¼ 1 n…”

“…Multivariate analysis, or chemometrics, may instead be used to correlate covarying NIR spectral signatures to the concentration(s) of species. 18 Partial least squares regression (PLSR) is a statistical, multivariate approach relating spectral features to concentration in multicomponent systems. 19,20 PLSR relates the independent (X matrix) and dependent (Y matrix) variables with linear combinations of latent variables.…”

Design of Experiments, Chemometrics, and Raman Spectroscopy for the Quantification of Hydroxylammonium, Nitrate, and Nitric Acid

“… 23 However, several works have shown that design of experiments can be used to select these sample concentrations within an objective statistical framework. 3 , 5 , 24 − 26 A logical extension of design of experiments, explored in this paper, is the selection of preprocessing strategies.…”

Low-Cost Multispectral Imager

“…It is suitable for application to a wide range of imaging and sample analysis tasks. Many undergraduate and postgraduate courses include the topics of spectroscopy, − chemometrics, − and colorimetry. , The multispectral imager (MSI) described here could be a useful teaching aid for many of these courses. At an introductory level, it provides an intuitive and hands-on way for students to understand the basics of spectroscopy, while at a more advanced level it provides opportunities for students to develop skills in the essential chemometric multivariate analysis techniques of principal component analysis and k-means clustering.…”