Conducting a chemical orchestra
Professor Douglas Vander Griend of the chemistry and biochemistry department plans to conduct a symphony this summer, with the assistance of two student researchers and Calvin’s new supercomputer. Or at least, that’s how he invites those not well-versed in technical chemistry to understand his current work building a chemometric website for the modeling of complex chemical solutions.
The website software takes the spectrographic—or light—output of an experiment and tries to match it against a multitude of simulated experiments. When a similar simulated output is found, the software then shows the researcher what chemical interactions may have produced that output.
“Imagine that you’re in a concert hall, and you’re listening to instrumentalists play on a stage, but the curtain is drawn so you can’t see anything, and everybody’s playing instruments you’ve never heard before,” Vander Griend said. “So you can hear what they produce, and your job is with your ears to figure out how many instrumentalists are on stage and what type of instruments each one is playing.
“We do almost the exact same thing with molecules and light,” he added, “we make them play a song.”
Harmonizing distinct disciplines
Aiding him in conducting this obscure orchestra are student researchers Joyce Chew and Nathanael Kazmierczak. Chew is a junior majoring in math, and minoring in computer science and chemistry, while Kazmierczak is a senior majoring in music and chemistry, and minoring in ministry leadership.
Vander Griend points to both students’ backgrounds in multiple disciplines as a strength: “When someone can bring in a mindset and toolbox developed in a different area, they bring fresh insight into new problems.”
Both are thrilled with the interdisciplinary nature of the project. “I really like that this [research] integrates math, computer science, and chemistry, because those are my core three interests,” said Chew.
Kazmierczak views this kind of research as unique to Calvin: “as a liberal arts institution, Calvin has really open lines of communication between the disciplines;” he added, “there’s a lot of collaboration work going on in the sciences.”
In addition to being able to work within multiple fields, both also enjoy working with Vander Griend. Having done research with him for over two years, Kazmierczak identified his attitude as “a hands off one, which really helps you develop as an independent scientist.” Chew agreed; although this is her first time doing chemistry research, she said “he made it really easy for me to jump in, get into the literature, and get caught up with what was happening in his lab.”
Cutting-edge tools
Vander Griend’s ensemble is completed by Calvin’s new supercomputer. Access to the supercomputer, according to Vander Griend, is “expanding out the functionality” of the software, allowing for the automation of model construction, the building of a database for results, and extensive error analysis.
Vander Griend identified the error analysis specifically as one of the super computer’s key contributions to the project: “you’re talking hours and hours and hours [of computations]; the supercomputer can bring that down minutes.”