Balacco Giuseppe, Cobas Carlos
Nucleomatica, Via Francesco Carabellese, 10/C, 70056 Molfetta BA, Italy.
Magn Reson Chem. 2009 Apr;47(4):322-7. doi: 10.1002/mrc.2394.
A new method for the automatic phase correction of multidimensional NMR spectra is described. It is based on the whitening concept formulated as the 'maximization of the number of white pixels into a bitmap that corresponds to the spectrum'. This process of maximization can be factorized along the individual axes of the spectrum and this property makes the method robust and fast. It employs a statistic measure based on a large number of spectral data points and, for this reason, is very tolerant to low signal-to-noise ratio (SNR) and local artifacts. The algorithm can efficiently phase either homonuclear or heteronuclear experiments and, unlike other previous methods, it can also process automatically spectra containing positive or negative peaks so that it is not necessary to deal with individual or special cases.
本文描述了一种用于多维核磁共振谱自动相位校正的新方法。该方法基于白化概念,表述为“使对应于谱图的位图中白色像素数量最大化”。这种最大化过程可沿谱图的各个轴进行分解,此特性使该方法既稳健又快速。它采用基于大量光谱数据点的统计量度,因此对低信噪比(SNR)和局部伪影具有很强的耐受性。该算法可以有效地对同核或异核实验进行相位校正,并且与之前的其他方法不同,它还可以自动处理包含正峰或负峰的谱图,因此无需处理个别或特殊情况。