Bi-layered spring-neap variability of water masses in estuaries and the impact of human activities.

Estuaries are one of the most important ecosystems in the world, which are economically developed and densely populated. However, the intricate hydrodynamic environment and frequent human activities within estuaries have left the spatiotemporal variability of water properties in these areas inadequately understood. Recently, based on in situ observations and numerical simulations, we found significant spring-neap variability of water mass properties in the Yangtze River Estuary, which exhibited a bi-layered vertical structure.

PharmaBench: Enhancing ADMET benchmarks with large language models.

Accurately predicting ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties early in drug development is essential for selecting compounds with optimal pharmacokinetics and minimal toxicity. Existing ADMET-related benchmark sets are limited in utility due to their small dataset sizes and the lack of representation of compounds used in drug discovery projects. These shortcomings hinder their application in model building for drug discovery.

Pharmacophoric-constrained heterogeneous graph transformer model for molecular property prediction.

Informative representation of molecules is a crucial prerequisite in AI-driven drug design and discovery. Pharmacophore information including functional groups and chemical reactions can indicate molecular properties, which have not been fully exploited by prior atom-based molecular graph representation. To obtain a more informative representation of molecules for better molecule property prediction, we propose the Pharmacophoric-constrained Heterogeneous Graph Transformer (PharmHGT).

Mediation analysis of leisure activities on the association between cognitive function and mortality: a longitudinal study of 42,942 Chinese adults 65 years and older.

Objectives: Previous studies have established associations of cognitive function and leisure activities with mortality. This study aimed to evaluate whether leisure activities causally mediate these associations.

Methods: This longitudinal study included 42,246 participants aged over 65 years from the Chinese Longitudinal Healthy Longevity Survey.

[Rapid determination of thiabendazole and carbendazim in concentrated fruit juices by ultra-high performance liquid chromatography-tandem mass spectrometry].

A method was developed for the rapid determination of thiabendazole and carbendazim residues in concentrated fruit juices by using ultra-high performance liquid chromatography (UHPLC) coupled with triple quadrupole tandem mass spectrometry (MS/MS), and quantified by matrix-matched standard solution in external standard method. The residues in the samples were extracted by ethyl acetate, and then analyzed by using UHPLC-MS/MS in multiple reaction monitoring (MRM) mode via positive electrospray ionization with an Waters ACQUITY UPLC BEH C18 column (50 mm x 2.1 mm, 1.

[Determination of trace musk xylene and musk ketone in aquatic products by multiple adsorption synchronous purification-gas chromatography-mass spectrometry].

In order to investigate the residues of musk xylene and musk ketone in aquatic products, a method was established for the determination of the trace musk xylene and musk ketone in aquatic products by multiple adsorption synchronous purification (MASP) -gas chromatography-mass spectrometry (GC-MS). After extracted with acetonitrile, the samples were pretreated using MASP method including extraction, salting-out and purification processes, analyzed with GC-MS in the selected ion monitoring (SIM) mode, and then quantified by matrix-matched standard solution in external standard method. The analysis was carried out with a capillary column (DB-5 MS, 30 m x 0.