Deriving Three One Dimensional NMR Spectra from a Single Experiment Through Machine Learning

NMR-based metabolomics is a robust analytical tool used to investigate the chemical phenotype of biofluids. The relationships between its components and human health has the potential to alter clinical practices, including treatment efficacy and disease prognosis. As an intrinsically quantitative, highly reproducible and non-destructive technique, often requiring little sample preparation, NMR is ideal for metabolomics.

Type of Event:

Chemistry and Spectroscopy of
the HNCO+ and HNCS+ Ions -
Potential Precursors for Interstellar HNCO and HNCS

Isocyanic acid (HNCO) and isothiocyanic acid (HNCS), both relevant to prebiotic chemistry, have been detected in the interstellar medium, yet the formation pathways of these species remain largely unverified experimentally. Proposed mechanisms involve their cationic precursors (HNCO⁺, HNCS⁺) and hydrogen-loss products (NCO⁺, NCS⁺), none of which have been observed astronomically due to the lack of vibrational and rotational reference data.
 
Type of Event:

Hansen Solubility Parameters as a Predictive Tool for Formulating Amorphous Solid Dispersions

 A major challenge in pharmaceutical development is the poor aqueous solubility of majority of the crystalline active pharmaceutical ingredients (APIs) generated in drug discovery.  Amorphous solid dispersions (ASDs) improve solubility by molecularly dispersing amorphous APIs within a glassy polymer matrix; however, their utility is often constrained by limited drug loading capacity and incomplete drug dissolution.

Oxidative Coupling Reactions of Phenols and Azines Via Cationic and Radical Intermediates

The photochemical oxidative coupling of phenols with a range of coupling partners will be described. Even though the reaction likely involves radical intermediates, selectivity can be controlled by selecting coupling partners with different oxidation and nucleophilicity profiles. In addition, the use of donor acceptor complexes permit coupling with partners that have lower oxidation potentials than the phenols. The use of solid photocatalysts and the removal of product to prevent overoxidation will be also be outlined. 

Type of Event: