A new general-purpose fully automatic baseline-correction procedure for 1D and 2D NMR data
A new general-purpose fully automatic baseline-correction procedure for 1D and 2D NMR data
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DOI：
10.1016/j.jmr.2006.07.013
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发表时间：
2006-11-01
影响因子：
2.2
通讯作者：
Garcia Tahoces, Pablo
中科院分区：
文献类型：
--
作者：
Carlos Cobas, J.;Bernstein, Michael A.;Garcia Tahoces, Pablo
本文提出了一种核磁共振数据自动基线校正的新方法。它是基于一个改进的自动识别的无信号区域，使用连续小波变换导数计算，其次是一个基线建模过程的基础上的惠特克平滑算法。该方法已被证明可以自动平坦化1D和2D NMR谱，其中具有由不同来源产生的大基线失真，对低信噪比谱和单个谱中不同宽度的信号是宽容的。尽管该过程迄今为止仅应用于NMR光谱，但我们相信它也适用于具有相对窄峰的其他光谱（例如，质谱法），并且可能是具有宽峰的那些（例如，近红外或紫外）。(c)2006年爱思唯尔公司All rights reserved.
A new procedure for automatic baseline correction of NMR data sets is presented. It is based on an improved automatic recognition of signal-free regions that uses a Continuous Wavelet transform derivative calculation, followed by a baseline modelling procedure based on the Whittaker smoother algorithm. The method has been proven to automatically flatten 1D and 2D NMR spectra with large baseline distortions arising from different sources, is tolerant to low signal-to-noise ratio spectra, and to signals of varying widths in a single spectrum. Even though this procedure has so far only been applied to NMR spectra, we believe it to also be applicable to other spectroscopies having relatively narrow peaks (e.g., mass spectrometry), and potentially to those with broad peaks (e.g., near infrared or ultraviolet). (c) 2006 Elsevier Inc. All rights reserved.