Eliminating the dication-induced intersample chemical-shift variations for NMR-based biofluid metabonomic analysis

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	Eliminating the dication-induced intersample chemical-shift variations for NMR-based biofluid metabonomic analysis
	Jiang, Limiao 1,2; Huang, Jing 1; Wang, Yulan 1; Tang, Huiru 1
刊名	ANALYST
	2012
卷号	137 期号:18 页码:4209-4219
英文摘要	NMR-based urinary metabonomic analysis is an essential aspect of systems biology for understanding mammalian physiology and pathophysiology though intersample chemical-shift variations can cause serious problems. Here, we report two optimized and validated methods to eliminate such variations resulting from intersample differences in pH and dication concentration. We found that the Ca2+ concentration was 7.41 +/- 3.48, 1.03 +/- 0.34 and 0.87 +/- 0.52 mM whereas the Mg2+ concentration was 3.02 +/- 1.41, 2.65 +/- 1.20 and 0.80 +/- 0.59 mM in rat, mouse and human urine samples, respectively; urinary Ca-EDTA, Mg-EDTA and free EDTA had spin-lattice relaxation time values (600.13 MHz) of 0.38, 0.41 and 0.55 s, respectively. We also found that the combined treatments with potassium fluoride, phosphate buffer and a small amount of K(3)EDTA eliminated intersample chemical-shift variations for all metabolites. EDTA treatment followed with phosphate buffer also achieved similar results although resonances from EDTA and its complexes obscured some metabolite signals. We systematically optimized the amount of additives for rat, mouse and human urine samples taking into consideration the pH control, signal-to-noise ratio and intersample uniformity for metabolite chemical-shifts. Based on thorough validation, we established some optimized procedures for rat, mouse and human urine, respectively. By eliminating both pH and dication effects, these methods enable the reduction of intersample chemical-shift variations to 1.5 Hz for all metabolites. The methods will offer ensured data quality for high-throughput, especially robotic urinary metabonomics studies with no need for peak alignments or corrections.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Analytical
研究领域[WOS]	Chemistry
关键词[WOS]	MAGNETIC-RESONANCE-SPECTROSCOPY ; MULTIVARIATE DATA-ANALYSIS ; SPINNING H-1-NMR SPECTROSCOPY ; PATTERN-RECOGNITION ; HUMAN URINE ; COMPONENT ANALYSIS ; SODIUM-FLUORIDE ; PEAK ALIGNMENT ; INBORN-ERRORS ; RAT
收录类别	SCI
语种	英语
WOS记录号	WOS:000307450000016
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1728]
专题	武汉物理与数学研究所_磁共振应用研究部
作者单位	1.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Ctr Biospect & Metabon,Wuhan Ctr Magnet Resonance, Wuhan 430071, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Jiang, Limiao,Huang, Jing,Wang, Yulan,et al. Eliminating the dication-induced intersample chemical-shift variations for NMR-based biofluid metabonomic analysis[J]. ANALYST,2012,137(18):4209-4219.
APA	Jiang, Limiao,Huang, Jing,Wang, Yulan,&Tang, Huiru.(2012).Eliminating the dication-induced intersample chemical-shift variations for NMR-based biofluid metabonomic analysis.ANALYST,137(18),4209-4219.
MLA	Jiang, Limiao,et al."Eliminating the dication-induced intersample chemical-shift variations for NMR-based biofluid metabonomic analysis".ANALYST 137.18(2012):4209-4219.