Undergraduate research is considered the best pedagogical practice for engaging chemistry students in their curriculum and encouraging independent problem-solving. This presentation will explore many aspects of the undergraduate research experience in chemistry, beginning with the author’s efforts in constructing instruments and conducting matrix-isolation FTIR experiments with undergraduate students. To expand the impact to more students and increase their exposure to modern physical chemistry research, journal club sessions have been brought to the classroom. Finally, a faculty-created, comprehensive summer research program and large group trips to national meetings have helped chemistry majors understand how their independent research advances not only the field of chemistry but also their professional development.

Rapid recording of molecular spectra of complex mixtures has facilitated acquisition of high sensitivity data sets. In studies of weakly bound clusters, these spectra may contain a wide range of cluster sizes and abundances, leading to intensities spanning many orders of magnitude between the strongest and weakest spectra present. The line densities and wide dynamic ranges of these high sensitivity spectra often lead to bottlenecks at the spectroscopic assignment and analysis stages of an experiment. Recent developments in artificial intelligence and machine learning have the potential to lead to fast, automated approaches to the spectroscopic assignment process. Here, we present an implementation of Jacobson, et al’s extended cross correlation (XCC) approachM.P. Jacobson, S.M. Coy, R.W. Field, Extended Cross Correlation: A Technique for Spectroscopic Pattern Recognition, J. Chem. Phys. 107 (1997) 8349–8356.o separating transitions arising from different species. While not leading to fully automated spectroscopic assignment on its own, XCC provides simplified data sets that can be more easily analyzed by visual pattern recognition or combined with other automated approaches. Initial XCC results will be compared with our previous implementation of principal component analysis-based examination of microwave spectra of complex mixtures of fluorinated ethylene/CO₂ clusters. In addition to simplifying raw datasets, these semi-automated analyses may provide insights that help identify the species present in the mixture, as well as helping guide searches for spectra of new species.

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Footnotes:

M.P. Jacobson, S.M. Coy, R.W. Field, Extended Cross Correlation: A Technique for Spectroscopic Pattern Recognition, J. Chem. Phys. 107 (1997) 8349–8356.t

The rapidity with which large amounts of spectroscopic data can now be collected is presently driving interest in developing techniques to improve the speed with which spectra can be analyzed. While desirable in a research setting to avoid bottlenecks in the lab, these techniques will also be essential to the commercialization of high resolution spectroscopic methods for analysis of complex mixtures. At the same time, many undergraduate students are intrigued by the concept of data analytics and attracted by the growing job market related to this field. We will present our incorporation of analysis techniques appropriate for large data sets into undergraduate spectroscopy research experiences. Through analysis of high sensitivity microwave spectra of complex mixtures of weakly bound complexes, undergraduate students from a wide range of majors gain skill sets that put them ahead of their peers in areas such as problem solving, basic coding, and computer skills (Excel, DOS, Linux, Python, Mathcad). The majority of spectroscopy undergraduate research students at Eastern Illinois University do not go on to chemistry careers, and these additional skills that they learn provide excellent preparation for a wide range of career choices.

Developing and building a research program in spectroscopy at a primarily undergraduate institution is a challenging and rewarding experience. In this talk, I will discuss my personal experience developing a research program in infrared spectroscopy applied to atmospheric chemistry at Connecticut College, a small liberal arts college located in the northeast of the United States. Working with undergraduate students in a research setting provides an excellent opportunity to mentor students one-on-one, but also comes with challenges related to student time and expertise. I will present strategies that I have found useful in addressing the unique needs of undergraduates performing research in molecular spectroscopy.

For the past two years, the Department of Chemistry and Biochemistry at the University of Northern Iowa has been leading undergraduate students on spectroscopic expeditions into the depths of Wind Cave National Park in South Dakota. Using some of the newest miniaturized spectrometers, portable XRFs, and Lego Mindstorms Kits, the team has been working with NPS park rangers to look at the cave in a new light while providing unique experiences for the students involved.

The rotational spectroscopy research group at the University of Virginia (UVa) is also tasked with administering the year-long undergraduate physical chemistry laboratory course. The course includes an introduction to quantum chemistry, experiments in molecular spectroscopy (NMR, rotational, vibrational, and electronic) and, in the spring, a capstone miniature research project. Over the past few years, molecular rotational spectroscopy using the research instruments at UVa has been extensively incorporated into the course. The spectroscopy measurements have been motivated by challenging chemical analysis problems in pharmaceutical chemistry and attempt to connect to current research topics in physical and analytical chemistry. Two laboratory projects from the past year will be described. In the fall semester, the lab considered the problem of correctly identifying diastereomers in molecules with multiple chiral centers. The project requires combining quantum chemistry calculations with spectral analysis. The project introduces the students into the broader theme of how quantum chemistry and artificial intelligence approaches are changing the way that spectra are analyzed. In the diastereomer analysis problem, a large focus is on the revolution in structure assignment by NMR spectroscopy that has occurred as that field has coupled quantum chemistry modeling of 1H and 13C NMR spectra with Bayesian statistical analysis. A spring miniature research project focuses on the recent interest in creating selectively deuterated active pharmaceutical ingredients that have higher efficacy and safety than their normal isotope versions. Since the ruling two years ago that deuterated versions of APIs would be awarded new patent protection, the pharmaceutical industry has started to focus on the unmet needs in chemistry required to produce high-purity, selectively deuterated drugs. One unmet need is the analysis of isotopologue and isotopomer impurities in deuterated reagents and this is a problem where rotational spectroscopy has unique chemical analysis capabilities. Students are tasked with evaluating the potential of existing methods for performing isotopic impurity testing and then perform an analysis using rotational spectroscopy on a commercial deuterated reagent for pharmaceutical chemistry.

Based on discussions and suggestions received during the "Spectroscopy in the Classroom" 2015 ISMS mini-symposium, I have implemented guided-inquiry based spectroscopic projects in the upper-level undergraduate physical chemistry lab course. In this course, the first half of the semester is now primarily devoted to gaining familiarity with spectrometers and computational chemistry, and the second half is devoted towards students projects, with 3-4 weeks devoted to characterization of a student-chosen compound and 3-4 weeks to student-designed experiments on that compound. Time is built into the schedule for student experiments to fail, be revised, and be attempted again with the revised procedure. This talk will describe how this approach works in practice in our local context, where both chemistry and biochemistry majors take the course but biochemistry majors do not generally take quantum mechanics. Examples of student feedback will be provided as well as reflection about the strengths and weaknesses of this approach.

Weakly-bound complexes containing aromatic species have been the subject of study for many years. Here, a study of the weakly-bound complexes of selenophene () with water will be presented. In this study, matrix isolation FTIR and computational methods were used to examine stable 1:1 complexes of selenophene : water (Sp:). Multiple density functional theories along with MP2 calculations were used to find a total of seven stable geometries which could be sorted into four categories defined by the intermolecular forces observed in the complex. The interactions include , , and . The Sp: geometries were found to be within 16 kJ/mol of each other across all computational methods. All calculated structures were similar to those found for complexes of furan : water and thiophene: water. Matrix isolation FTIR experiments identified several peaks that were not associated with isolated water or selenophene, implying the bands are due to weakly-bound complexes of the two monomers. In addition to normal water, and HDO complexes with selenophene were also observed. Possible interpretations of the experimental and computational results will be presented.

Discussion on a lab performed at Kettering University for an Instrumental Analysis course. The primary purpose of this particular lab is teaching students in the matter of oscilloscopes. Aside from teaching general use, Fourier transformations, and Nyquist frequency, the students perform some more spectroscopic activities. These include observing the Bluetooth signal from their cell phones, discovering the importance of synchronizing devices, and tuning a Fabry–Pérot cavity resonator constructed from Coke cans, which works surprisingly well.

The molecular spectroscopy can be used for Introductory Astronomy class using real data from published single dish telescope like APEX or IRAM, the public data from NASA and Interferometry observations at 1mm from ALMA (PI:Villicana- Pedraza). The students learn the basics of the analysis of different kind of astronomical objects. The observations show some tracers of dense gas and other tracers in galaxies such as Methanol and SiO, also, using the literature they can compare the abundances. In case of the planets the students can analize the spectra of some planets and compare the abundance in them. In this talk we present the practice that we use in class with college students and some of the results from this activity in class.