Engineering Commons^™

Population Fit Threshold: Fully Automated Signal Map Generation For Baseline Correction In Nmr-Based Metabolomics, Daniel C. Homer

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Baseline correction of NMR-based metabolomic spectra is a key step in data processing to elucidate biomarkers of diseased and toxic states. Automated baseline correction methods often use human-selected parameters. Presented is a method for automated baseline correction using parameters selected from and without manipulation of the spectrum. The focus is on generating an accurate signal map based on the differentiating characteristics of baseline noise and signal. The presented method of signal map generation and baseline correction was developed and tested on 13C and 1H NMR spectra. The spectra were as simple as chemical standards containing less than 25 signal peaks …

Algorithmic Techniques Employed In The Quantification And Characterization Of Nuclear Magnetic Resonance Spectroscopic Data, Paul Edward Anderson

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Nuclear magnetic resonance (NMR) based metabolomics is a developing research field with broad applicability, including the identification of biomarkers associated with pathophysiologic changes, sample classification based on the mechanism of toxicity, and clinical diagnosis. Intrinsic to these applications is the need for statistical and computational techniques to facilitate the associated data analysis. Further, a typical 1H NMR spectrum of pure proteins, biofluids, or tissue may contain thousands of resonances (i.e., peaks), thus, a pure visual inspection is insufficient to fully utilize the spectral information.

Common practice within the NMR-based metabolomics community is to evaluate and validate novel algorithms on empirical …