Automation of peak-tracking analysis of stepwise perturbed NMR spectra

Tommaso Banelli, Marco Vuano, Federico Fogolari, Andrea Fusiello, Gennaro Esposito, Alessandra Corazza

Research output: Contribution to journalArticlepeer-review

Abstract

We describe a new algorithmic approach able to automatically pick and track the NMR resonances of a large number of 2D NMR spectra acquired during a stepwise variation of a physical parameter. The method has been named Trace in Track (TinT), referring to the idea that a gaussian decomposition traces peaks within the tracks recognised through 3D mathematical morphology. It is capable of determining the evolution of the chemical shifts, intensity and linewidths of each tracked peak.The performances obtained in term of track reconstruction and correct assignment on realistic synthetic spectra were high above 90% when a noise level similar to that of experimental data were considered. TinT was applied successfully to several protein systems during a temperature ramp in isotope exchange experiments. A comparison with a state-of-the-art algorithm showed promising results for great numbers of spectra and low signal to noise ratios, when the graduality of the perturbation is appropriate. TinT can be applied to different kinds of high throughput chemical shift mapping experiments, with quasi-continuous variations, in which a quantitative automated recognition is crucial.

Original languageEnglish (US)
Pages (from-to)121-134
Number of pages14
JournalJournal of Biomolecular NMR
Volume67
Issue number2
DOIs
StatePublished - Feb 1 2017

Keywords

  • 2D NMR
  • Isotopic exchange
  • Mathematical morphology
  • Noise estimation
  • Peak picking
  • Peak tracking

ASJC Scopus subject areas

  • Biochemistry
  • Spectroscopy

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