Fig. 1
From: Determining molecular properties with differential mobility spectrometry and machine learning
DMS dispersion plots of molecule set A1. Measurements were recorded in an N2 environment seeded with methanol vapor (1.5% mole ratio) at T = 150 °C and T = 300 °C. (Inset) Molecular topology A, set #1. Dispersion data for A1a and A1b are plotted in black and red, respectively. Compound A1a exhibits an IMHB (highlighted in green, whereas compound A1b does not). Protonation sites, as determined by DFT calculations, are highlighted in red. In A1a, the proton is shared between the carbonyl oxygen atom and ring nitrogen atom in the protonated form. Error bars (2σ) indicate the standard deviation of the Gaussian fit to the CV peak
