Exam season and wellbeing support

High-throughput, comprehensive, and confident identifications of metabolites and other chemicals in biological and environmental samples will revolutionize our understanding of the role these chemically diverse molecules play in biological systems. Despite recent technological advances, metabolomics studies still result in the detection of a disproportionate number of features that cannot be confidently assigned to a chemical structure. This inadequacy is driven by the single most significant limitation in metabolomics, the reliance on reference libraries constructed by analysis of authentic reference materials with limited commercial availability. To this end, we have developed the in silico chemical library engine (ISiCLE), a high-performance computing-friendly cheminformatics workflow for generating libraries of chemical properties. In the instantiation described here, we predict probable three-dimensional molecular conformers (i.e., conformational isomers) using chemical identifiers as input, from which collision cross sections (CCS) are derived. The approach employs first-principles simulation, distinguished by the use of molecular *

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An The Sub-culture Characteristics and Functions of Female Futsal Club Members

Kim¹,

Yun²,

Lee³

2023

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Exam season and wellbeing support

Abstract: As exam season is now under way, Laura Ralph looks at how schools can support pupils who are feeling the pressure around their assessments

Cited by 3 publications

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A Workflow for the Identification of Mycotoxin Metabolites Using Liquid Chromatography–Ion Mobility-Mass Spectrometry

A Workflow for the Identification of Mycotoxin Metabolites Using Liquid Chromatography–Ion Mobility-Mass Spectrometry

ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries

An The Sub-culture Characteristics and Functions of Female Futsal Club Members

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