pK prediction in non-aqueous solvents.

Acid dissociation constants ( ) are widely measured and studied, most typically in water. Comparatively few datasets and models for non-aqueous values exist. In this work, we demonstrate how the in one solvent can be accurately determined using reference data in another solvent, corrected by solvation energy calculations from the COSMO-RS method.

Integrating Machine Learning and Large Language Models to Advance Exploration of Electrochemical Reactions.

Electrochemical C-H oxidation reactions offer a sustainable route to functionalize hydrocarbons, yet identifying suitable substrates and optimizing synthesis remain challenging. Here, we report an integrated approach combining machine learning and large language models to streamline the exploration of electrochemical C-H oxidation reactions. Utilizing a batch rapid screening electrochemical platform, we evaluated a wide range of reactions, initially classifying substrates by their reactivity, while LLMs text-mined literature data to augment the training set.

Widespread Misinterpretation of p Terminology for Zwitterionic Compounds and Its Consequences.

The acid dissociation constant (p), which quantifies the propensity for a solute to donate a proton to its solvent, is crucial for drug design and synthesis, environmental fate studies, chemical manufacturing, and many other fields. Unfortunately, the terminology used for describing acid-base phenomena is sometimes inconsistent, causing large potential for misinterpretation. In this work, we examine a systematic confusion underlying the definition of "acidic" and "basic" p values for zwitterionic compounds.

Uncertainties in evaluating the health-related quality of life and disease burden of people with rare diseases and their caregivers in NICE HST submissions.

Background And Aims: The NICE Highly Specialised Technology (HST) programme evaluates interventions for very rare conditions within the UK. This review aimed to analyse previous NICE HST appraisals and determine commonly used methods to overcome uncertainties relating to health-related quality of life (HRQoL) and disease burden for people with rare diseases and their caregivers. The review also aimed to identify areas where further methodological development is required.