Raw unit-resolution GC/MS data are not suitable for 3D printing without preliminary data processing, as neighboring extracted ion chromatograms merge into a single structure. To address this issue, an R script was developed.
A series of test prints were performed to determine the optimal profile for mass spectral peaks, as well as the ideal width for chromatographic peaks. Some of these models are shown in Fig. 1.
A fragment of GC/MS data containing five closely eluting compounds was 3D printed using various scaling strategies and used as tangible models in mass spectrometry classes. A large-scale model (158.7×344.8×120.0 mm), assembled from two fragments made the most favorable impression and generated the most interest among students (Fig. 2).
These models were used as tangible materials in the "Fundamentals of Mass Spectrometry" course at RUDN University and the "Mass Spectrometry" course at Moscow State University.
Details on the conversion process from raw GC/MS data to a 3D-printable surface, including optimization steps (such as selecting optimal profiles for mass spectral peaks and determining the width and height of chromatographic peaks), are discussed in: Samokhin A.S., Revelsky A.I., Borisov R.S. Visualization of Gas Chromatography – Mass Spectrometry Data Using 3D Printing Technology // Journal of Analytical Chemistry. 2024. Vol. 79, № 14. (in press).
Fig. 1. A series of test prints conducted to determine the optimal profile for mass spectral peaks, as well as the ideal width for chromatographic peaks.
Fig. 2. 3D printed fragment of GC/MS data (158.7×344.8×120.0 mm).
Project files
The R script is distributed under the MIT license.
The STL files are distributed under the CC BY‑SA 4.0 license.