Pushing the boundaries of VCD spectroscopy in natural product chemistry.
Tom VermeyenAndrea N L BatistaAlessandra Leda ValverdeWouter A HerreboutJoao M BatistaPublished in: Physical chemistry chemical physics : PCCP (2023)
Vibrational circular dichroism (VCD) is one of the most powerful techniques to assess the stereochemistry of chiral molecules in solution state. The need for quantum chemical calculations to interpret experimental data, however, has precluded its widespread use by non-experts. Herein, we propose the search and validation of IR and VCD spectral markers to circumvent the requirement of DFT calculations allowing for absolute configuration assignments even in complex mixtures. To that end, a combination of visual inspection and machine learning based methods is used. Monoterpene mixtures are selected for this proof-of-concept study.
Keyphrases
- density functional theory
- molecular dynamics
- ionic liquid
- machine learning
- molecular dynamics simulations
- big data
- solid state
- optical coherence tomography
- electronic health record
- high resolution
- monte carlo
- artificial intelligence
- drug discovery
- molecular docking
- computed tomography
- magnetic resonance imaging
- data analysis
- capillary electrophoresis
- dual energy
- mass spectrometry
- magnetic resonance