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Author

T. Schmidt

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Open access Aug 2026

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...

T. Schmidt, Maximilian Sombke, Helena U. Zacharias et al. · 0 citations
Open access Aug 2026

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.

F. Fadil, T. Schmidt, Christian Amesoeder et al. · 0 citations
Open access Aug 2026

Superior precision of clinical predictions after CD3-relativisation to align flow cytometry data

A benchmark flow cytometry dataset assembled using 6 cytometers at 4 independent laboratories in Spain and Germany establishes a robust standard for evaluating computational methods in clinical cytometry, especially their stability over time and generalisability between instruments, laboratories and clinically heteroge...

Gunther Glehr, K. Kronenberg, Fabiola Arella et al. · 0 citations

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