A Creative Commons Textbook for Teaching Scientific Computing to Chemistry Students with Python and Jupyter Notebooks

• Published in: Journal of chemical education Vol. 98; no. 2; pp. 489 - 494
• Main Author: Weiss, Charles J
• Format: Journal Article
• Language: English
• Published: Easton American Chemical Society and Division of Chemical Education, Inc 09.02.2021; Division of Chemical Education, Inc; American Chemical Society
• Subjects: Chemistry; Coding; College Science; College students; Computation; Computer Assisted Instruction; Computer Literacy; Computer programming; Creativity; Data Analysis; Data processing; Digital literacy; Image analysis; Machine learning; NMR; Nuclear magnetic resonance; Open Source Technology; Organic Chemistry; Philosophy; Programming; Programming languages; Python; Science education; Science Instruction; Signal processing; Skills; Students; Teaching; Teaching methods; Technology Uses in Education; Textbooks; Undergraduate Study; Upper-Division Undergraduate; Textbooks/Reference Books; Mathematics/Symbolic Mathematics; Second-Year Undergraduate; Computer-Based Learning; Chemoinformatics; Chemometrics
• ISSN: 0021-9584; 1938-1328
• DOI: 10.1021/acs.jchemed.0c01071

Scientific computing and computer literacy are increasingly important skills for chemistry students to learn, but despite this need, there is an absence of chemistry-specific texts available for teaching the subject. This article introduces a freely available textbook released under a Creative Commons license for use in an undergraduate scientific computing chemistry course teaching students basic Python programming; advanced skills in the processing, visualization, and analysis of data; and the coding of basic simulations. Subjects include basic programming, signal processing, machine learning, NMR data processing, and image analysis among others. The book is written to teach the subject using Python, Jupyter notebooks, and the SciPy stack which are all open source and cross-platform software; the text assumes no previous computer programming background from the students. This article provides descriptions and philosophy behind the structure and content of the book along with insights and advice based on its use in an undergraduate course.