Department of Chemistry, University of Florida, Gainesville, Florida 32611-7200, United States.
Anal Chem. 2011 Nov 15;83(22):8468-76. doi: 10.1021/ac2017103. Epub 2011 Oct 18.
Data mining algorithms have been used to analyze the infrared multiple photon dissociation (IRMPD) patterns of gas-phase lithiated disaccharide isomers irradiated with either a line-tunable CO(2) laser or a free electron laser (FEL). The IR fragmentation patterns over the wavelength range of 9.2-10.6 μm have been shown in earlier work to correlate uniquely with the asymmetry at the anomeric carbon in each disaccharide. Application of data mining approaches for data analysis allowed unambiguous determination of the anomeric carbon configurations for each disaccharide isomer pair using fragmentation data at a single wavelength. In addition, the linkage positions were easily assigned. This combination of wavelength-selective IRMPD and data mining offers a powerful and convenient tool for differentiation of structurally closely related isomers, including those of gas-phase carbohydrate complexes.
数据挖掘算法已被用于分析用线可调 CO2 激光或自由电子激光辐照的气相锂化二糖异构体的红外多光子解离（IRMPD）图谱。在早期的工作中，已经表明在 9.2-10.6μm 的波长范围内，IR 碎片图谱与每个二糖中的端基碳原子的不对称性独特相关。数据分析中应用数据挖掘方法可以使用单个波长的碎片数据，明确确定每个二糖异构体对的端基碳原子构型。此外，还可以轻松分配键合位置。这种波长选择性的 IRMPD 和数据挖掘的组合为区分结构上密切相关的异构体提供了一种强大而方便的工具，包括气相碳水化合物复合物的异构体。
