Technology Report

Cite This: J. Chem. Educ. 2020, 97, 263−264 pubs.acs.org/jchemeduc

Basics of Fourier Transform Applied to NMR Spectroscopy: An

Interactive Open-Source Web Application
Yannick J. Esvan† and Wael Zeinyeh*,‡
†
Charnwood Molecular Ltd., Nottingham NG1 1GF, United Kingdom
‡
Université de Lyon, Université Claude Bernard Lyon 1, Lyon Neuroscience Research Center, CNRS UMR5292, INSERM U1028,
59 bd Pinel 69677 Bron Cedex, France
*
S Supporting Information
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ABSTRACT: The Fourier transformation (FT) is a mathe-

matical process frequently encountered by chemistry students.
However, it remains an automated background process
perceived by many students as difficult to understand. In this
Downloaded via ETH ZURICH on February 5, 2021 at 13:01:23 (UTC).

paper we present a simple open-source web application, which

can help students to understand the basics of the FT applied to
nuclear magnetic resonance (NMR) spectroscopy.

KEYWORDS: Second-Year Undergraduates, Analytical Chemistry, Computer-Based Learning, Distance Learning/Self Instruction,
NMR Spectroscopy, Fourier Transform Techniques

O ver the past 40 years, several publications in this Journal

aimed at helping students to understand the theory of
Fourier transformation (FT) and its applications in analytical
The transition between steps is based on pop-up messages
that explain the principles of the different operations and guide
the user intuitively.
chemistry. One solution frequently proposed by authors was the The source code of the software was written in Python, a free
use of computer simulations, and this started even in the early open-source programming language,7 and can be found on
age of personal computers.1,2 Later, interactive simulations GitHub.8 Additionally, the software was deployed as a web
based on MathCad (Parametric Technology Corporation) application hosted on the Pythonanywhere.com server9 and can
appeared,3,4 followed by more recent interactive Excel (Micro- be executed in all recent Internet browsers (including mobile
soft) spreadsheets.5,6 phone and tablet browsers) without any knowledge in
However, both MathCad and Excel approaches require an programming languages. More experienced teachers and
additional guided tutorial, and the users have to be familiar with students will be able to adapt and/or improve the software by
the basics of these two computer programs. Moreover, the two modifying the source code.

■
approaches produce static images and lack visual animations.
Finally, both programs are not free and might not be accessible TEACHING VALUE AND RESULTS
for students all over the world (although free alternatives might
be available, from which compatibility issues may arise). The software was initially intended for second year pharmacy
Here we report a free web application that explains the FT students, for whom the time allocated to the NMR course is brief
applied to an NMR signal, in a visual and animated fashion, and does not allow an in-depth explanation of the FT process.
without the need for a guided tutorial nor for deep computa- Nevertheless, our experience has shown that the software can
tional knowledge (Figure 1). find a widespread application.
A step-by-step strategy allows the student to We evaluated our web application with pharmacy and organic
chemistry undergraduate and graduate students, and also with
• Observe the evolution of the free induction decay (FID) Ph.D. students and organic chemistry teachers who are not
when adding new frequencies specialized in NMR techniques but are familiar with NMR
• Visualize an animated demonstration of the FT and the spectrum interpretation. All of them ignored the details of the
construction of the spectrum
• Study the effect on the spectrum of parameters Received: May 28, 2019
modification (e.g., adding background noise or changing Revised: October 17, 2019
acquisition time) Published: October 31, 2019
© 2019 American Chemical Society and
Division of Chemical Education, Inc. 263 DOI: 10.1021/acs.jchemed.9b00502
J. Chem. Educ. 2020, 97, 263−264
Journal of Chemical Education Technology Report

Figure 1. Screen capture of the web application.

FT process before using the application, and the majority

recognized understanding its basics after running it.
■ ACKNOWLEDGMENTS
We would like to thank all colleagues and students who
Even if the application was designed as a self-instruction tool, contributed to the evaluation of the application, in particular, Dr.
the students who tested the application subsequently raised Anne Denuzière, Dr. Sylvie Radix, Alexandre Bancet, Bruna
discussion with their teachers: A sample of frequent inter- Gioia, Kevin Grollier, Mathis Larrieu, and Oliver Leadbeater.
rogations as well as a guided teaching experience are proposed in
the Supporting Information. ■ REFERENCES

■ CONCLUSION
In conclusion, the proposed application can be considered as a
(1) Estler, R. C. Software simulations of Fourier Transform
Experiments. J. Chem. Educ. 1991, 68 (9), A220−A224.
(2) Blunt, J. W. Principles of Fourier-transform nuclear magnetic
resonance. J. Chem. Educ. 1983, 60 (2), 97−98.
good assistive tool for teachers during their NMR course, in (3) Van Bramer, S. E. An Introduction to the Fourier Transform:
order to introduce the concept of the FT. It allows students to IntroFourierTransform.mcd and LectureIntroFT.mcd. J. Chem. Educ.
have a full grasp of this mathematical process applied to NMR 1999, 76 (2), 286.
spectroscopy in a guided and visual fashion, helping them to (4) Iannone, M. Exploring Fourier Transform Techniques with
understand several factors that will ultimately impact the quality Mathcad: FTIntro.mcd, FT2IR.mcd, FT3Pulse, mcd, and FT4FreeInd-
Decay.mcd. J. Chem. Educ. 1999, 76 (2), 286.
of the NMR spectrum they utilize.

■
(5) Hoffmann, M. M. An Interactive Spreadsheet for Demonstration
of Basic NMR and Fourier Transform Concepts. J. Chem. Educ. 2009,
ASSOCIATED CONTENT 86 (3), 399.
(6) Shepherd, B.; Bellamy, M. K. A Spreadsheet Exercise To Teach the
*
S Supporting Information
Fourier Transform in FTIR Spectrometry. J. Chem. Educ. 2012, 89 (5),
The Supporting Information is available on the ACS 681−682.
Publications website at DOI: 10.1021/acs.jchemed.9b00502. (7) Python Software Foundation. https://www.python.org/ (ac-
cessed August 2019).
Teacher’s guide to the application, including our teaching (8) https://github.com/waelzeinyeh/FT_EXPLAINED (accessed
experience (PDF, DOCX) August 2019).
(9) URL to run the application: https://ftnmr.eu.pythonanywhere.

■
com (accessed August 2019) or https://clarolineconnect.univ-lyon1.
AUTHOR INFORMATION fr/icap_website/view/2018 (accessed August 2019).

Corresponding Author
*E-mail: [email protected].
ORCID
Wael Zeinyeh: 0000-0001-7483-4751
Notes
The authors declare no competing financial interest.
264 DOI: 10.1021/acs.jchemed.9b00502
J. Chem. Educ. 2020, 97, 263−264