P. Oefner

Metabodeconplus—An R Package for Automated Deconvolution and Alignment of 1D NMR Metabolomics Data

Background: In one-dimensional NMR spectra of complex biofluids such as urine and plasma, extensive signal overlap obscures individual metabolite signals. Resolving this overlap by deconvolution is only the first step: turning a set of spectra into a table for subsequent statistical analysis also requires the alignment...

Glutamine and GLS1 are key metabolic checkpoints that Limit T cell Infiltration and Function in HNSCC

FastRet: Fast and Simple Retention Time Prediction in Liquid Chromatography

FastRet, an R package predicting RTs using Least Absolute Shrinkage and Selection Operator (LASSO) and Boosted Regression Trees (BRT) on molecular descriptors, showed competitive performance for de novo prediction and superior performance in low-data transfer scenarios, while generalizing to 14 external data sets.