Regensburg 2010 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 28: Poster: Biopolymers and Biomaterials
CPP 28.8: Poster
Wednesday, March 24, 2010, 17:30–19:00, Poster C
Automated solvent artifact removal and base plane correction from multidimensional NMR protein spectra by Auremol-SSA — •Wilhelm Massimiliano Malloni1, Silvia De Sanctis1, Elmar W. Lang1, Klaus-Peter Neidig2, and Hans Robert Kalbitzer1 — 1Institut für Biophysik und physikalische Biochemie, Universität Regensburg, Germany — 2Bruker Biospin GmbH, Software Abteilung, Germany
Strong solvent signals lead to a disappearance of weak protein signals close to the solvent resonance frequency and to base plane variations all over the spectrum. AUREMOL-SSA method provides an automated approach for solvent artifact removal from multidimensional NMR protein spectra. Its core algorithm is based on singular spectrum analysis (SSA) in the time domain and it is combined with an automated base plane correction in the frequency domain. The SSA technique is an extension of the PCA applied to a time lagged data set that embeds each FID separately in an M-dimensional vector space. The performance of the method has been tested on synthetic and experimental spectra including a two-dimensional NOESY spectrum and a three-dimensional 1H,13C-HCCH-TOCSY spectrum. An extension of the FLATT algorithm for base points selection has been introduced after the solvent removal. Those pure baseline regions are then linearly interpolated and subtracted from the original spectrum. The advantage for practical applications is the complete automation that includes the SSA followed by filtering Fourier transformation, phase correction related to the group delay management and baseline correction.