Spraul M, Neidig P, Klauck U, Kessler P, Holmes E, Nicholson J K, Sweatman B C, Salman S R, Farrant R D, Rahr E
Bruker Analytische Messtechnik GmbH, Rheinstetten, Germany.
J Pharm Biomed Anal. 1994 Oct;12(10):1215-25. doi: 10.1016/0731-7085(94)00073-5.
A general method of automatically reducing NMR spectra to provide numerical descriptors of samples has been developed and investigated. These descriptors can be used as input to pattern recognition or multivariate algorithms for sample classification. The methods have been tested using 600 MHz one-dimensional 1H NMR spectra of biofluids which are complex mixtures. The approach is, in principle, applicable to multidimensional and heteronuclear NMR spectra and to other types of liquid samples such as oils and foodstuffs as well as to situations such as 1H or 31P NMR in vivo and solid state NMR in drug formulation analysis. The method relies upon apportioning the information in the spectra to individual contiguous segments and allowing specified regions of the spectra to be omitted. Three approaches, based on the number of peaks, the summed peak heights and the summed peak areas respectively in each segment, have been tested. The effect of segment width and overlap and the effects of manipulation of the NMR spectra have been evaluated in terms of the classification of the samples using principal components analysis. A simple method of generating NMR based spectral descriptors for object classification is thus proposed.
一种自动简化核磁共振波谱以提供样品数值描述符的通用方法已被开发和研究。这些描述符可作为模式识别或多变量算法的输入,用于样品分类。该方法已使用生物流体的600兆赫一维氢核磁共振波谱进行测试,生物流体是复杂的混合物。原则上,该方法适用于多维和异核核磁共振波谱以及其他类型的液体样品,如油和食品,也适用于体内氢或磷核磁共振以及药物制剂分析中的固态核磁共振等情况。该方法依赖于将波谱中的信息分配到各个连续的片段,并允许省略波谱的特定区域。分别基于每个片段中的峰数、峰高总和和峰面积总和测试了三种方法。已根据主成分分析对样品的分类评估了片段宽度和重叠的影响以及核磁共振波谱操作的影响。因此,提出了一种用于物体分类的基于核磁共振的简单波谱描述符生成方法。