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Updated: Jun 16, 2026

Measuring Interactions of Globular and Filamentous Proteins by Nuclear Magnetic Resonance Spectroscopy (NMR) and Microscale Thermophoresis (MST)
Published on: November 2, 2018
Time-resolved biomarker discovery in 1H-NMR data using generalized fuzzy Hough transform alignment and parallel
Erik Alm1, Ralf J O Torgrip, K Magnus Aberg
1Dept. of Analytical Chemistry, BioSysteMetrics Group, Stockholm University, 106 91, Stockholm, Sweden.
This study introduces a novel method for analyzing time-series (1)H-NMR data in toxicology. It effectively untangles complex molecular correlations, improving biomarker discovery in biological systems.
Area of Science:
- Analytical Chemistry
- Metabolomics
- Toxicology
Background:
- Time-series analysis of biological (1)H-NMR data is crucial for toxicology and efficacy studies.
- Confounding correlations between drugs, metabolites, and systemic changes complicate biomarker mining.
- Peak positional variation and overlap in (1)H-NMR data introduce variance, obscuring true information.
Purpose of the Study:
- To develop a method for resolving temporal concentration profiles from (1)H-NMR data.
- To untangle confounding correlations in biological systems for accurate biomarker identification.
- To automate the analysis of biological (1)H-NMR time-series data.
Main Methods:
- Generalized fuzzy Hough transform for spectral alignment.
- Variable selection and parallel factor analysis for data analysis.
- Pharmacokinetic analysis to differentiate molecular origins.
Main Results:
- Successfully resolved multiple temporal concentration profiles from complex (1)H-NMR data.
- Attributed majority of molecules and fluxes to resolved kinetic profiles.
- Demonstrated improved biomarker and bio-pattern identification for early disease detection.
Conclusions:
- The presented method offers a significant advancement in automated time-series analysis of biological (1)H-NMR data.
- The approach effectively addresses spectral alignment and confounding correlation issues.
- Enables detailed insights into biological systems and facilitates early detection of conditions.
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