Determining Molecular Complexity using Assembly Theory and Spectroscopy

Determining the complexity of molecules has important applications from molecular design to understanding the history of the process that led to the formation of the molecule. Currently, it is not possible to experimentally determine, without full structure elucidation, how complex a molecule is. Assembly Theory has been developed to quantify the complexity of a molecule by finding the shortest path to construct the molecule from building blocks, revealing its molecular assembly index (MA). In this study, we present an approach to rapidly and exhaustively calculate the MA of molecules from the spectroscopic measurements. We demonstrate that molecular complexity (MA) can be experimentally estimated using three independent techniques: nuclear magnetic resonance (NMR), tandem mass spectrometry (MS/MS), and infrared spectroscopy (IR), and these give consistent results with good correlations with the theoretically determined values from assembly theory. By identifying and analysing the number of absorbances in IR spectra, carbon resonances in NMR, or molecular fragments in tandem MS, the molecular assembly of an unknown molecule can be reliably estimated from experimental data. This represents the first experimentally quantifiable approach to defining molecular assembly, a reliable metric for complexity, as an intrinsic property of molecules and can also be performed on complex mixtures. This paves the way to use spectroscopic and spectrometric techniques to unambiguously detect alien life in the solar system, and beyond on exoplanets.
Comment: 27 pages, 7 figures plus supplementary data