Two Dimensional Correlation Analysis of Fourier Transform Ion Cyclotron Resonance Mass Spectra of Dissolved Organic Matter: A New Graphical Analysis of Trends
Two Dimensional Correlation Analysis of Fourier Transform Ion Cyclotron Resonance Mass Spectra of Dissolved Organic Matter: A New Graphical Analysis of Trends
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DOI：
10.1021/ac303221j
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发表时间：
2013-04-16
影响因子：
7.4
通讯作者：
Hatcher, Patrick G.
中科院分区：
文献类型：
--
作者：
Abdulla, Hussain A. N.;Sleighter, Rachel L.;Hatcher, Patrick G.
对切萨皮克湾下部盐度样带超滤后溶解有机物样品的20个傅立叶变换离子回旋共振质谱（FTICR-MS）进行了二维相关分析。我们能够在分子水平上研究溶解有机物池中的化学变化，并根据它们的生物地球化学反应性对单个峰进行分类。这种技术的强大之处在于它能够用于单个峰值的存在/不存在或它们的标准化幅度。峰的存在与否用于识别在van Krevelen图的不同区域绘制的峰之间的反应性和相关性，而标准化的幅度用于关联单个峰之间的变化。FTICR-MS数据二维相关的一个有前途的优点是能够将单个峰的变化与其他光谱技术测量的官能团的变化联系起来。这种方法使我们从确定分子式到提出化学结构又向前迈进了一步。
Two-dimensional (2D) correlation analysis was applied to 20 Fourier transform ion cyclotron resonance mass spectra (FTICR-MS) of ultrafiltered dissolved organic matter samples from a salinity transect of the lower Chesapeake Bay. We were able to investigate the chemical changes in the dissolved organic matter pool at the molecular level and classify the individual peaks based on their biogeochemical reactivity. The power of this technique is its ability to be used on either the presence/absence of the individual peaks or their normalized magnitudes. The presence or absence of the peaks are utilized to identify the reactivity and correlation between peaks that plot in different regions of the van Krevelen diagram, whereas the normalized magnitudes are used to correlate the changes among individual peaks. One of the promising advantages of 2D correlation of FTICR-MS data is the ability to associate the variations of the individual peaks with the changes in the functional groups that are measured by other spectroscopic techniques. This approach takes us one step further from identifying molecular formulas to proposing chemical structures.