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A novel approach for visual analysis of high density Fourier transform ion cyclotron resonance data of Natural organic matter.

机译:一种新的天然有机物高密度傅立叶变换离子回旋谐振数据的视觉分析方法。

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The particular features of Natural organic matter (NOM) are polydispersity and extreme structural heterogeneity. Application of such a powerful technique as Fourier transform ion cyclotron resonance mass spectrometry (FTICR) to NOM enables to obtain useful molecular level and structural information but produce very complicated spectra; therefore, visual presentation and structural interpretations of the spectra are difficult. Special approaches for visual analysis such as Kendrick mass defect spectrum and van Krevelen diagram is often used to identify major classes of compounds and possible reaction pathways [1,2]. In this study we present a novel approach for visual analysis of FTICR data and finding the relationships between compounds in NOM and the new software (Graph) based on this approach.
机译:天然有机物(NOM)的特征是多分散性和极端结构异质性。 这种强大的技术在傅里叶变换离子回旋谐振质谱(FTICR)至NOM中的应用能够获得有用的分子水平和结构信息,但产生非常复杂的光谱; 因此,难以实现光谱的视觉呈现和结构解释。 视觉分析的特殊方法,如Kendrick Mass缺陷谱和van Krevelen图通常用于识别主要类化合物和可能的反应途径[1,2]。 在这项研究中,我们提出了一种新的方法,用于对FTICR数据的视觉分析,并根据这种方法在NOM和新软件(图)中的化合物之间的关系。

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