David Scott Wishart

Age-related differences in metabolome composition in a healthy pediatric population: A pilot analysis

This study identifies age-related differences in the plasma metabolome of healthy children, showing distinct metabolite associations with age and sexual maturation stages.

Confronting spurious evaluations of computational methods in small molecule mass spectrometry

The paper exposes a flaw in evaluating small molecule MS/MS models by showing trivial models can perform well due to dataset biases and proposes a new benchmark to assess true model capability.

TransXplorer: An automated translational discovery platform for RNA-seq data

TransXplorer provides a unified web platform for RNA-seq analysis, integrating data processing, batch correction, functional enrichment, and drug candidate linking across multiple datasets.

The NMR Exchange Format (NEF): Specification and Applications

The paper introduces NEF, a standard for NMR data exchange, and demonstrates its application in structure determination, metabolomics, and ligand screening.

BioTransformer4.0 a comprehensive computational tool for small molecule metabolism prediction

BioTransformer4.0 predicts small molecule metabolites using integrated knowledge-based and machine learning approaches, achieving high recall on benchmark datasets.

Introducing identification probability for automated and transferable assessment of metabolite identification confidence in metabolomics and related studies

The paper proposes identification probability as an automated and transferable method to assess metabolite identification confidence in metabolomics.

Language model-guided anticipation and discovery of unknown metabolites

This paper introduces DeepMet, a chemical language model that predicts and discovers unknown metabolites using mass spectrometry data.

Interlaboratory comparison of standardised metabolomics and lipidomics analyses in human and rodent blood using the MxP(R) Quant 500 kit

This study evaluates the interlaboratory reproducibility of the MxP(R) Quant 500 metabolomics/lipidomics kit across human and rodent blood samples, showing high consistency and reliability.

Empirically establishing drug exposure records directly from untargeted metabolomics data

The paper develops a drug exposure resource from untargeted metabolomics data to identify medications without clinical records.

Assessing the performance of genome-wide association studies for predicting disease risk

This paper evaluates the predictive performance of GWAS SNPs for disease risk using AUROC and introduces the G-WIZ tool for analysis.