title: Automated solvent artifact removal and base plane correction of multidimensional NMR protein spectra by AUREMOL-SSA.
abstract: 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 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 is combined with an automated base plane correction in the frequency domain. The performance of the method has been tested on synthetic and experimental spectra including two-dimensional NOESY and TOCSY spectra and a three-dimensional (1)H,(13)C-HCCH-TOCSY spectrum. It can also be applied to frequency domain spectra since an optional inverse Fourier transformation is included in the algorithm.
authors.affiliation: Institute of Biophysics and Physical Biochemistry, University of Regensburg, 93040, Regensburg, Germany.
authors.forename: Wilhelm M
authors.initials: WM
authors.lastname: Malloni
authors.forename: Silvia
authors.initials: S
authors.lastname: De Sanctis
authors.forename: Ana M
authors.initials: AM
authors.lastname: Tomé
authors.forename: Elmar W
authors.initials: EW
authors.lastname: Lang
authors.forename: Claudia E
authors.initials: CE
authors.lastname: Munte
authors.forename: Klaus Peter
authors.initials: KP
authors.lastname: Neidig
authors.forename: Hans Robert
authors.initials: HR
authors.lastname: Kalbitzer
mesh_terms: D000465:Algorithms; D016477:Artifacts; D005583:Fourier Analysis; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D010963:Plasmodium falciparum / Q000737:chemistry; D025341:Principal Component Analysis; D011506:Proteins / Q000737:chemistry*; D015800:Protozoan Proteins / Q000737:chemistry; D012815:Signal Processing, Computer-Assisted; D012984:Software; D013879:Thioredoxins / Q000737:chemistry
chemical_list: D011506:Proteins; D015800:Protozoan Proteins; D013879:Thioredoxins