De Sanctis, Silvia and Malloni, Wilhelm M. and Kremer, Werner and Tome, Ana M. and Lang, Elmar W. and Neidig, Klaus-Peter and Kalbitzer, Hans Robert (2011) Singular spectrum analysis for an automated solvent artifact removal and baseline correction of 1D NMR spectra. JOURNAL OF MAGNETIC RESONANCE, 210 (2). pp. 177-183. ISSN 1090-7807,
Full text not available from this repository. (Request a copy)Abstract
NMR spectroscopy in biology and medicine is generally performed in aqueous solutions, thus in (1)H NMR spectroscopy, the dominant signal often stems from the partly suppressed solvent and can be many orders of magnitude larger than the resonances of interest. Strong solvent signals lead to a disappearance of weak resonances of interest close to the solvent artifact and to base plane variations all over the spectrum. The AUREMOL-SSA/ALS approach for automated solvent artifact removal and baseline correction has been originally developed for multi-dimensional NMR spectroscopy. Here, we describe the necessary adaptations for an automated application to one-dimensional NMR spectra. Its core algorithm is still based on singular spectrum analysis (SSA) applied on time domain signals (FIDs) and it is still combined with an automated baseline correction (ALS) in the frequency domain. However, both steps (SSA and ALS) have been modified in order to achieve optimal results when dealing with one-dimensional spectra. The performance of the method has been tested on one-dimensional synthetic and experimental spectra including the back-calculated spectrum of HPr protein and an experimental spectrum of a human urine sample. The latter has been recorded with the typically used NOESY-type 1D pulse sequence including water pre-saturation. Furthermore, the fully automated AUREMOL-SSA/ALS procedure includes the managing of oversampled, digitally filtered and zero-filled data and the correction of the frequency domain phase shift caused by the group delay time shift from the digital finite response filtering. (C) 2011 Elsevier Inc. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MAGNETIC-RESONANCE; WATER SUPPRESSION; SPECTROSCOPY; EXCITATION; URINE; AUREMOL-SSA/ALS; Singular spectrum analysis; Solvent suppression; Baseline correction; Oversampled digitally filtered data; Group delay; Finite response filter |
| Subjects: | 500 Science > 570 Life sciences |
| Divisions: | Biology, Preclinical Medicine > Institut für Biophysik und physikalische Biochemie > Prof. Dr. Dr. Hans Robert Kalbitzer |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 15 Jun 2020 06:30 |
| Last Modified: | 15 Jun 2020 06:30 |
| URI: | https://pred.uni-regensburg.de/id/eprint/20734 |
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