Spectral accuracy and sulfur counting capabilities of the LTQ-FT-ICR and the LTQ-Orbitrap XL for small molecule analysis.
Spectral accuracy and sulfur counting capabilities of the LTQ-FT-ICR and the LTQ-Orbitrap XL for small molecule analysis.
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DOI：
10.1007/s13361-011-0244-3
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发表时间：
2011-12
影响因子：
3.2
通讯作者：
Beck KR
中科院分区：
文献类型：
--
作者：
Blake SL;Walker SH;Muddiman DC;Hinks D;Beck KR
颜色指数分散黄42（DY 42）是一种用于聚酯的高容量分散染料，用于比较LTQ-Orbitrap XL和LTQ-FT-ICR在质量测量精度（MMA）、光谱精度和硫计数方面的能力。这项研究的结果将用于法医目的的染料数据库的建设;额外的光谱信息将增加在犯罪现场的纤维中发现的未知染料的识别的信心。初始LTQ-Orbitrap XL数据显示MMA大于3 ppm，光谱准确性较差。修改几个轨道阱安装参数（例如，偏转器电压）导致数据的显著改善。LTQ-FT-ICR和LTQ-Orbitrap XL（安装参数修改后）显示MMA ≤ 3 ppm，光谱准确度良好（同位素分布的卡方值≤ 2），并且能够在AGC目标5.00×105和1.00×106的所有分辨率下正确确定化合物中的硫原子数。
Color Index Disperse Yellow 42 (DY42), a high-volume disperse dye for polyester, was used to compare the capabilities of the LTQ-Orbitrap XL and the LTQ-FT-ICR with respect to mass measurement accuracy (MMA), spectral accuracy, and sulfur counting. The results of this research will be used in the construction of a dye database for forensic purposes; the additional spectral information will increase the confidence in the identification of unknown dyes found in fibers at crime scenes. Initial LTQ-Orbitrap XL data showed MMAs greater than 3 ppm and poor spectral accuracy. Modification of several Orbitrap installation parameters (e.g., deflector voltage) resulted in a significant improvement of the data. The LTQ-FT-ICR and LTQ-Orbitrap XL (after installation parameters were modified) exhibited MMA ≤ 3 ppm, good spectral accuracy (chi-square values for the isotopic distribution ≤ 2), and were correctly able to ascertain the number of sulfur atoms in the compound at all resolving powers investigated for AGC targets of 5.00×105 and 1.00×106.