Visualization of Gas Chromatography–Mass Spectrometry Data Using 3D Printing Technology

Abstract

Among the numerous applications of 3D printing technology in chemistry, data visualization is one of the most unusual as people are typically accustomed to the idea that digital data exist in a purely abstract form. Gas chromatography—mass spectrometry (GC-MS) data are unsuitable for 3D printing without preliminary data processing, as neighboring extracted ion chromatograms merge into a single structure. In this work, we developed an R script (https://osf.io/djkyz) to convert a fragment of raw GC-MS data into an STL file suitable for 3D printing. A series of test prints was conducted to determine the optimal profile for mass spectral peaks, as well as the width and height of chromatographic peaks. A GC-MS fragment containing a group of five closely eluting compounds was 3D-printed using a fused deposition modeling technique and served as a tangible model in mass spectrometry classes. Students reported enhanced clarity and a better understanding of the concept of deconvolution after interacting with the 3D-printed models.