With the modern development of analytical instrument, the huge amount of complex data accumulated from instrument analysis could be very difficult to gain meaningful knowledge and insight without the use of chemometrics. In view of the ever-increasing role of chemometrics in instrumental analysis, it is very important to introduce the students this important and indispensable techniques. The teaching of chemometrics rely heavily on the availability of software. Even though, there had been many powerful and useful software like MATLAB, Python, and R for chemometrics. For many students writing original code could be very daunting. Therefore, visual programing approachlike Orange Data Mining software become popular for both naïve and expert users. Herein two examples will be given to demonstrate the visual programing approach. The first example will be the use PCA analysis of three types of minerals by Raman spectroscopy. The second example will be the use PLS analysis of olive oil adulteration by UV spectroscopy. With easy use, powerful graphics and good collection of modern machine-learning model, Orange Data Mining software could be a very useful tool to help students overcome the obstacle chemometric problems encountered in instrument analysis.

Application of open source visual programing software for introducing chemometrics

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ACS Spring 2023

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