A New Approach to Measuring Molecular Complexity using IR, NMS and MS
Researchers from the Digital Chemistry group at the University of Glasgow have developed a new approach to investigate and quantify molecular complexity using assembly theory and spectroscopy. By analysing the number of absorbances in infrared (IR) spectra, carbon resonances in nuclear magnetic resonance (NMR), or molecular fragments in tandem mass spectrometry (MS/MS), the researchers estimated the molecular assembly index (MA) of an unknown molecules. The study also demonstrated the use of 13C diffusion-ordered spectroscopy (DOSY) to analyse mixtures of compounds and determine the MA of individual components. This research opens up new possibilities for studying molecular complexity and has potential applications in drug discovery, the origin of life, and artificial life. The results of the study were published in the journal ACS Central Science.