Reduction of chemical formulas from the isotopic peak distributions of high-resolution mass spectra
Reduction of chemical formulas from the isotopic peak distributions of high-resolution mass spectra
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DOI：
10.1021/ac020516w
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发表时间：
2003-03-15
影响因子：
7.4
通讯作者：
Proulx, R
中科院分区：
文献类型：
--
作者：
Roussis, SG;Proulx, R
发展了一种从高分辨质量谱的同位素峰分布还原复杂混合物中化合物化学式的方法。该方法的原理是，观测到的混合物的同位素峰分布是混合物中各化合物的同位素峰分布的线性组合。符合特定标准的所有可能的化学式(例如，结构中的原子类型和数量、不饱和极限等)。并为每个公式生成了理论的同位素峰分布。每个公式的相对量是由所有候选公式的准确测量的同位素峰分布和计算的同位素峰分布得到的。通过直接比较计算和实验的同位素峰分布，可以快速地确定简单光谱中的化合物的公式，其中峰成分是完全分解的。用奇异值分解线性代数方法确定化合物在含有未分辨峰组分的复光谱中的贡献。给出了该方法的原理和典型应用实例。该方法最适用于含有部分分解峰和多同位素元素结构的复杂光谱的表征。
A method has been developed for the reduction of the chemical formulas of compounds in complex mixtures from the isotopic peak distributions of high-resolution mass spectra. The method is based on the principle that the observed isotopic peak distribution of a mixture of compounds is a linear combination of the isotopic peak distributions of the individual compounds in the mixture. All possible chemical formulas that meet specific criteria (e.g., type and number of atoms in structure, limits of unsaturadon, etc.) are enumerated, and theoretical isotopic peak distributions are generated for each formula. The relative amount of each formula is obtained from the accurately measured isotopic peak distribution and the calculated isotopic peak distributions of all candidate formulas. The formulas of compounds in simple spectra, where peak components are fully resolved, are rapidly determined by direct comparison of the calculated and experimental isotopic peak distributions. The singular value decomposition linear algebra method is used to determine the contributions of compounds in complex spectra containing unresolved peak components. The principles of the approach and typical application examples are presented. The method is most useful for the characterization of complex spectra containing partially resolved peaks and structures with multiisotopic elements.