Porchlight: An Accessible and Interactive Aid in Preprocessing of Spectral Data

Abstract

Preprocessing is a critical step in the analysis pipeline of spectroscopic data. However, students are rarely introduced to preprocessing when learning spectral techniques in laboratory courses which in turn may affect and delay their progress in the field. Despite its undoubtable importance, students will be mainly performing spectroscopic analysis in the context of a research project where preprocessing is encountered as part of a routine or “recipe” to follow. In this work, a Python-based application has been developed that allows facile application of common spectral preprocessing techniques with instantaneous results to support student learning. The developed application, i.e. Porchlight, and supplied Jupyter notebooks can substitute costly commercial software and make spectroscopic analysis widely available to students, trainees, and users in general.

Teaching Nonradiative Transitions with MATLAB and Python

“…We provide a set of codes, written in MATLAB and Python, to enable direct visualization of these factors and to complement the theoretical aspects learned in the classroom. MATLAB and Python were selected due to their versatility at illustrating topics in chemical education [55][56][57][58][59][60][61][62][63][64][65][66] and because they are readily available to students. The Background section of the article provides a brief description of IC and ISC through the framework of perturbation theory.…”

Interactive Python Notebook Modules for Chemoinformatics in Medicinal Chemistry

“…Recently, a rise in computational power and increased availability of software tools have made chemoinformatics an invaluable tool for research. Meanwhile, there has been recent interest in teaching young scientists how to work at the interface of physical science and data science. − In previous works, lesson plans have been developed incorporating programming into physical chemistry, , general chemistry, analytical chemistry, , bioinformatics, and other topics. − This paper extends the previous works through a lesson plan that introduces students to the basics of chemoinformatics in medicinal chemistry with the most popular scripting language, Python. Specifically, the exercises included in this activity are based on traditional techniques used by medicinal chemists to visualize and analyze chemical space.…”

Data Visualization Using Boxplots: Comparison of Metalloid, Metal, and Nonmetal Chemical and Physical Properties

“…In recent years, programming software such as MATLAB, − Python, − Octave, − R Project, and R Commander have been used to teach statistical calculations. Here, boxplots were built using Jeffreys’s Amazing Statistics Program (JASP) .…”