Introducing Chemometrics to Graduate Students

Öberg, Tomas

doi:10.1021/ed083p1178

Cited by 14 publications

(12 citation statements)

References 38 publications

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“…The main difficulty in the widespread application of FE is probably the reluctance among many chemists to apply statistics during research if not required in a particular area. The other important reason is the lack of adequate courses at the undergraduate or graduate level that would familiarize students with the technique to the point that they are able to use and benefit from it in their future work.…”

Section: Introductionmentioning

confidence: 99%

Applications of Chemiluminescence in the Teaching of Experimental Design

2014

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This work describes a single-session laboratory experiment devoted to teaching the principles of factorial experimental design. Students undertook the rational optimization of a luminol oxidation reaction, using a two-level experiment that aimed to create a long-lasting bright emission. During the session students used only simple glassware and registered the impact of the concentrations of a catalyst, a base, and an oxidant on chemiluminescence with their own eyes. The laboratory facilitated the development of hands-on experience with the statistical design of experiments, the foremost of which was the intuitive understanding of this industrially and scientifically relevant research technique.

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Section: Introductionmentioning

confidence: 99%

Applications of Chemiluminescence in the Teaching of Experimental Design

2014

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“…Despite its popularity in many industrial fields, multivariate calibration is not usually taught in chemistry careers . Previous papers in this Journal have described examples with data sets produced by students in experimental courses. − The most common model for NIR spectra is partial least-squares (PLS), which is incorporated in all computers operating NIR spectrometers.…”

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confidence: 99%

Developing and Implementing an R Shiny Application to Introduce Multivariate Calibration to Advanced Undergraduate Students

Antonelli

Olivieri

2020

J. Chem. Educ.

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During a short chemometrics course in the seventh semester of the chemistry undergraduate program, students receive a brief theoretical introduction to multivariate calibration, focused on partial least-squares regression as the most commonly employed data processing tool. The theory is complemented with the use of MVC1_R, an easy-to-use software developed in-house as an R Shiny application. The present report describes student activities with the latter software in the development of mathematical models to predict quality parameters of corn seeds from near-infrared spectra. Subsequently, an experimental project is carried out involving near-infrared spectral measurements, which are widely used in several industrial fields for quality control. To process the obtained data, students apply the knowledge acquired during the theoretical/software sessions.

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“…A chemometrics course should ideally give an orientation and "taste" of different methods and applications as well as an understanding about how chemometrics may assist and provide answers to the students' own research questions. 2,3 Herein, we present a laboratory project for a chemometrics course where the focus is on the experimental design and chemometric technique partial least-squares (PLS) analysis to select factors in the pretreatment of PLS models for transmittance spectra in the near-infrared (NIR) region. The goal of the experiment is to determine the simultaneous density and content of biodiesel in biodiesel/diesel blends synthesized in the laboratory.…”

mentioning

confidence: 99%

“…This variety provides a major challenge in introducing chemometrics to chemistry undergraduate students. A chemometrics course should ideally give an orientation and “taste” of different methods and applications as well as an understanding about how chemometrics may assist and provide answers to the students’ own research questions. , …”

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confidence: 99%

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

2012

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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.

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Introducing Chemometrics to Graduate Students

Cited by 14 publications

References 38 publications

Applications of Chemiluminescence in the Teaching of Experimental Design

Applications of Chemiluminescence in the Teaching of Experimental Design

Developing and Implementing an R Shiny Application to Introduce Multivariate Calibration to Advanced Undergraduate Students

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

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