Illustrating Elementary NMR Concepts through Simple Interactive Python Programs

Sengupta, Ishita

doi:10.1021/acs.jchemed.0c01008

Cited by 8 publications

(8 citation statements)

References 21 publications

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“…Some intend to aid understanding the theory behind spectroscopies, such as how proton relaxation leads to spectral peaks in nuclear magnetic resonance (NMR) spectroscopy, or how fundamental molecular vibrations lead to peaks in infrared (IR) spectroscopy. 8,9 Another category of applications intends to teach the practice of collecting spectra, with applications for NMR, IR, UV−vis, fluorescence, and most recently Raman spectroscopies. 10−13 These programs allow students to consider real world ramifications of instrumental parameters in data collection, or at least practice the concepts of data collection.…”

Section: ■ Introductionmentioning

confidence: 99%

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

Konkol

Tsilomelekis

2023

J. Chem. Educ.

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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.

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Section: ■ Introductionmentioning

confidence: 99%

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

Konkol

Tsilomelekis

2023

J. Chem. Educ.

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“…Innovations such as virtual reality software for molecular modelling [Gandhi et al 2021], 3D printing of 2D spectra [Jones et al 2021] even iPad interactive software [Li et al 2014]. Artificial intelligence simulations [Rzepa et al 2021] spin-simulation [Boldt 2011, Sengupta 2021] and real-time monitoring [Zientek et al 2014] are all tools proposed by the chemical NMR community to leverage online capabilities to more descriptive and illustrative teaching resources.…”

Section: Introductionmentioning

confidence: 99%

A review of online learning strategies for biological NMR techniques a survey of educators

Phelan

2023

Preprint

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Disruption to teaching over the pandemic has led to a range of online and digital solutions. Given the utility of software and remote platforms for NMR teaching a UK-based survey for NMR educators in undergraduate and postgraduate teaching was rolled out Spring 2022 in order to establish what online tools and techniques are employed to teach NMR to biological sciences and appraise their relative efficacy. Based on the survey outcomes an overview of the breadth of methods employed as well as their perceived effectiveness is presented with a list of recommendations for common and successful strategies for online (and hybrid) teaching of NMR to the life sciences.

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“…language, typically implemented using Jupyter notebooks, have been reported, 6−12 with applications ranging from colorimetric monitoring of titration end points 13 to visualizing NMR concepts. 14 An activity that teaches students how to use R for data visualization and statistical analysis in analytical chemistry and quantitative analysis has been presented at the ACS National Meeting, 15,16 although the lesson has not yet been reported in a publication (as of June 2022). Activities have been reported regarding teaching students of chemistry to use LabView, 17 Maple, 18 Mathcad, 19 and the Unix terminal 20 for discipline-specific tasks.…”

Section: Introduction Background and Problem Identificationmentioning

confidence: 99%

“…In one example, coding in Matlab was introduced through a hands-on activity in which students simulate X-ray photoelectron spectra, developing understanding of quantum chemistry, spectroscopy, and coding . Other activities centered on coding in Matlab have been reported. − Many activities centering on the Python programming language, typically implemented using Jupyter notebooks, have been reported, − with applications ranging from colorimetric monitoring of titration end points to visualizing NMR concepts . An activity that teaches students how to use R for data visualization and statistical analysis in analytical chemistry and quantitative analysis has been presented at the ACS National Meeting, , although the lesson has not yet been reported in a publication (as of June 2022).…”

Section: Introductionmentioning

confidence: 99%

Activity: Teaching Coding in R through Discipline-Focused Problem-Solving in an Analytical Chemistry Course

2022

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Students completing undergraduate majors in chemistry are not typically required to undergo formal training in computer programming or coding. As a result, many chemistry students are graduating without skills in understanding, writing, or manipulating computer code. This skills gap places students at a disadvantage, considering the widespread and ever-increasing use of computers to acquire, analyze, and present data in chemical industry and research. We hypothesized the following: (1) we could introduce coding to the analytical chemistry curriculum in an accessible and discipline-focused manner and (2) tasks based on adapting existing code would be accessible even to novice coders. Presented here is an activity that teaches students to use R, a widely used programming language designed for data analysis and statistics, within the user-friendly RStudio integrated development environment. The activity uses peptide charge as a motivating bioanalytical chemistry topic. The origin and importance of peptide charge are discussed in the four modules that comprise the activity. Applications relevant to chromatography and mass spectrometry are discussed. Students complete tasks of increasing difficulty, with earlier modules supporting later ones. The activity has been taught to advanced undergraduate and first-semester graduate students. In all iterations, anonymous survey data collected using a Likert-scale questionnaire reflected that most students were not familiar with R or coding generally before completing the activity. Students reported finding the activity enjoyable, efficient, effective, and easy to use. The majority reported that they would use R/ RStudio as a scientific tool in both chemistry and nonchemistry projects in the future. The activity is freely available at https:// weaversd.github.io/R_with_peptides_Project/index.html.

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Illustrating Elementary NMR Concepts through Simple Interactive Python Programs

Cited by 8 publications

References 21 publications

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

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

A review of online learning strategies for biological NMR techniques a survey of educators

Activity: Teaching Coding in R through Discipline-Focused Problem-Solving in an Analytical Chemistry Course

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