EDUCATION
Perspectives: Teaching
chemists to code
company. The interviewer asked whether
Providing undergraduate chemistry majors this chemist knew how to program. The
with computer programming skills can make company maintains an extensive data-
base of its research results obtained over
them more efficient and effective scientists the years, and research managers want
their team members to have computer
CHARLES J. WEISS, WABASH COLLEGE programming skills so that they can ac-
cess this data and use it in their ongoing
preadsheets are a standard tool in ming ability ... and computer programming research. The interviewer also pointed out
S
See https://pubs.acs.org/sharingguidelines for options on how to legitimately share published articles.
chemistry for simple tasks such is not part of the standard training for that computer programming is a skill that,
as data analysis and graphing. chemists ... but it should be. unfortunately, most chemists joining the
Chemistry students are often Learning computer programming is an company do not have.
Downloaded via UNIV FED DO PARA on November 19, 2024 at 01:56:01 (UTC).
introduced to spreadsheets their first year invaluable skill for chemists, as it empow- I have seen firsthand how students light
of college, if not earlier, and those who ers them to do more with collected data up when data analysis and computing
continue on to do research will likely use and, ultimately, to be more efficient and resources are made available to them. To
them as a means of handling and visualiz-
ing data.
Although spreadsheets have more
capabilities than many people realize,
they are still limited in comparison with
science-specific data-analysis software ap-
plications. For example, spreadsheets are
currently incapable of or not well suited
for image analysis, automated data pro-
cessing, high-dimensional data analysis,
complex simulations, and machine learn-
ing that are needed in modern chemical
research laboratories.
While some educators in the chemis-
try community have embraced advanced
data-analysis software, it’s surprising that
its use isn’t more common. And going
beyond that, it’s surprising that computer
programming has not effectively permeated
the training of undergraduate chemistry
majors. The American Chemical Society’s
guidelines for undergraduate training do
not directly address educating students on
using digital tools and programming for
dealing with experimental data.
In an age when chemistry classrooms
have long been equipped with computers, Weiss uses Jupyter Notebooks, like these examples shown, in his scientific computing
and when research labs and companies undergraduate chemistry course.
where our students will go to work are
experiencing a digital data deluge, it seems effective scientists. A competitive edge address the lack of programming train-
that we are leaving them ill prepared. today doesn’t necessarily go to the person ing in traditional chemistry courses, last
Software better geared to those earning who can collect the best data but to the fall I taught the first iteration of a class
chemistry degrees or conducting research person who can best process and analyze called Scientific Computing for Chemists.
is readily available. Common examples in- the data collected. This nuance involves During the course, chemistry students
C R E D I T: CH A R LES WE I S S
clude MATLAB, Python’s SciPy stack, and automating repetitive and time-consuming learned basic Python programming and
GNU Octave. The last two are free, open- tasks, mining large data sets that don’t fit how to use Jupyter Notebooks and SciPy
source packages. So why haven’t these well in spreadsheets, and extracting infor- stack—all free and open source—to solve
become standard tools taught to all under- mation and trends too subtle or complex chemical problems (J. Chem. Educ. 2017,
graduate chemistry majors? A key barrier for people to discern without computers. DOI: 10.1021/acs.jchemed.7b00078).
to their adoption is that each of these I recently chatted with a fellow chem- The importance and utility of the course
packages requires some level of program- ist who had interviewed for a job at a content, which assumes no previous pro-
30 C&EN | CEN.ACS.ORG | SEPTEMBER 4, 2017
gramming experience, is underscored by Incorporating more data analysis into programming for the activity. This exer-
the postcourse survey, which revealed that the undergraduate curriculum takes time. cise will provide our first-year chemistry
three-quarters of the students had applied Chemistry departments have increasing students with an early exposure to using
what they were learning to their indepen- requirements placed on them for granting more sophisticated tools for running sim-
dent research projects or other courses be- undergraduate degrees and, further, have ulations and visualizations.
fore the computing course had concluded. limits on the number of courses they can No matter how this new knowledge
The survey also shows that the require or offer for a major. is incorporated into the curriculum, we
students believed they learned
to perform valuable data anal-
More This situation can make it dif-
ficult to include a topic such as
should work to equip our students entering
the field of chemistry with the digital skills
yses that they didn’t previously
know were possible and that
online computer programming that
educators may not view as cen-
to be efficient and effective scientists. This
includes the ability to process, analyze,
the course provided them bet- Share your tral to chemical science. and visualize data using at least one pro-
ter understanding of and con- experiences with But that is an outdated view gramming language and to be comfortable
fidence in working with digital undergraduate of chemical science. Scientific writing scripts to automate research tasks.
data. I am teaching the course chemistry computer computing can be introduced While it will take time and effort to im-
again this fall. programming to students in a course as de- plement, emphasizing programming skills
My chemistry colleagues at cenm.ag/ scribed above or through a will empower students and better prepare
have noticed a difference be- programming. course from a computer science them for their careers.
cause of the course, stopping department. It can also be in-
me in the hallway to comment on how fused into other existing chemistry courses. Charles J. Weiss
excited the scientific computing students Last spring, I replaced an outdated teaches chemistry
CR E DI T: CO U RT ESY O F CH AR L ES W E I S S
were for taking it and reporting how piece of software for an intermediate-level and scientific
student coding carried over into other chemistry course lab activity with Python computing at
courses. For example, one professor not- and Jupyter Notebooks. Our general Wabash College and
ed that the students taking the advanced chemistry radioactivity lab this fall will conducts research
analytical chemistry course in the spring include students running precoded, sto- in organometallic
approached many of the problems using chastic simulations of radioactive decay catalysis and
Python and Jupyter Notebooks. Instead to examine how randomness influences bioinformatics. He
of performing the calculations by hand or experimental outcomes. The students taught himself to
using spreadsheets, students immediately are being asked to modify values used in program in Python to support his teaching
went for the more advanced tools. the code, but they do not need to know and research.
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