Automated solvent artifact removal and base plane correction of multidimensional NMR protein spectra by AUREMOL-SSA

作者：Malloni Wilhelm M; De Sanctis Silvia; Tome Ana M; Lang Elmar W; Munte Claudia E; Neidig Klaus Peter; Kalbitzer Hans Robert^*

来源：Journal of Biomolecular NMR, 2010, 47(2): 101-111.

DOI：10.1007/s10858-010-9414-z

• AUREMOL-SSA
• Multidimensional NMR
• Singular spectrum analysis
• Solvent suppression
• Base plane correction

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.

• 出版日期2010-6