title: Automation of peak-tracking analysis of stepwise perturbed NMR spectra.
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.
authors.affiliation: Dipartimento di Area Medica, Università di Udine, P.le Kolbe, 4, 33100, Udine, Italy.
authors.forename: Tommaso
authors.initials: T
authors.lastname: Banelli
authors.affiliation: Dipartimento di Area Medica, Università di Udine, P.le Kolbe, 4, 33100, Udine, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Vuano
authors.affiliation: INBB, Viale Medaglie d'Oro, 306, 00136, Roma, Italy.|Dipartimento di Scienze Matematiche Informatiche e Fisiche, Università di Udine, Via delle Scienze, 206, 33100, Udine, Italy.
authors.forename: Federico
authors.initials: F
authors.lastname: Fogolari
authors.affiliation: Dipartimento Politecnico di Ingegneria e Architettura, Università di Udine, Via delle Scienze, 208, 33100, Udine, Italy.
authors.forename: Andrea
authors.initials: A
authors.lastname: Fusiello
authors.affiliation: INBB, Viale Medaglie d'Oro, 306, 00136, Roma, Italy.|Dipartimento di Scienze Matematiche Informatiche e Fisiche, Università di Udine, Via delle Scienze, 206, 33100, Udine, Italy.|Science & Math Division, New York University Abu Dhabi, Saadiyat Campus, PO Box 129188, Abu Dhabi, UAE.
authors.forename: Gennaro
authors.initials: G
authors.lastname: Esposito
authors.affiliation: Dipartimento di Area Medica, Università di Udine, P.le Kolbe, 4, 33100, Udine, Italy. alessandra.corazza@uniud.it.|INBB, Viale Medaglie d'Oro, 306, 00136, Roma, Italy. alessandra.corazza@uniud.it.
authors.forename: Alessandra
authors.identifier: 0000-0003-2272-1928
authors.initials: A
authors.lastname: Corazza
mesh_terms: D000465:Algorithms; D001331:Automation; D006801:Humans; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008962:Models, Theoretical; D011506:Proteins / Q000737:chemistry*; D015203:Reproducibility of Results
chemical_list: D011506:Proteins
keywords: 2D NMR; Isotopic exchange; Mathematical morphology; Noise estimation; Peak picking; Peak tracking