Improved Carbohydrate Structure Generalization Scheme for 1H and 13C NMR Simulations
Improved Carbohydrate Structure Generalization Scheme for 1H and 13C NMR Simulations
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DOI：
10.1021/acs.analchem.5b01413
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发表时间：
2015-07-21
影响因子：
7.4
通讯作者：
Toukach, Philip V.
中科院分区：
文献类型：
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作者：
Kapaev, Roman R.;Toukach, Philip V.
改进的碳水化合物结构概化方案用于模拟低聚和多糖及其衍生物的C-13和H-1 NMR谱，包括在天然聚糖中发现的含有非碳水化合物成分的多糖。在增加H-1核磁共振计算的基础上，提高了预测的精度和性能，优化了精度估计的数学模型。这种新方法在高理论水平上优于其他化学位移模拟方法，包括数据库驱动的、基于神经网络的、纯经验方法和量子力学计算。它可以处理很少出现的结构和其他方法不支持的非碳水化合物成分。该算法对用户是透明的，并允许将使用的参考NMR数据跟踪到原始出版物。它是在糖类结构优化双经验光谱模拟（GODESS） web服务中实现的，该服务在碳水化合物结构数据库（CSDB）项目平台（http://csdb.glycoscience.ru）上免费提供。
The improved Carbohydrate Structure Generalization Scheme has been developed for the simulation of C-13 and H-1 NMR spectra of oligo- and polysaccharides and their derivatives, including those containing noncarbohydrate constituents found in natural glycans. Besides adding the H-1 NMR calculations, we improved the accuracy and performance of prediction and optimized the mathematical model of the precision estimation. This new approach outperformed other methods of chemical shift simulation, including database-driven, neural net-based, and purely empirical methods and quantum-mechanical calculations at high theory levels. It can process structures with rarely occurring and noncarbohydrate constituents unsupported by the other methods. The algorithm is transparent to users and allows tracking used reference NMR data to original publications. It was implemented in the Glycan-Optimized Dual Empirical Spectrum Simulation (GODESS) web service, which is freely available at the platform of the Carbohydrate Structure Database (CSDB) project (http://csdb.glycoscience.ru).