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从保留时间到功能组分配:一种化学数据库驱动的方法,用于高分辨率的海洋溶解有机物质质量数据

Fabian Moye^1,2, Marlo Bareth^2,3, Boris P Koch^2,4

¹Marine Chemistry, Faculty of Biology and Chemistry, University of Bremen, Bremen, Germany.

Rapid communications in mass spectrometry : RCM

|April 15, 2025

概括

海洋溶解有机物 (DOM) 结构是利用化学数据库中的化特性推断出来的. 这种方法可以预测未知的DOM异构体中的功能组,有助于理解复杂的海洋有机化学.

科学领域:

海洋有机化学海洋有机化学
分析化学是一种分析化学.
环境科学环境科学

背景情况:

海洋溶解有机物 (DOM) 具有很高的化学多样性,使单个成分的识别变得复杂.
精确确定分子公式对于推断DOM的化学结构特征至关重要.

研究的目的:

评估从化学数据库中实证确定的固态测量相同异构体的化性质是否可以预测未知的DOM异构体的结构特征.
为了将数据库衍生的结构特征与DOM异构体的保留时间相关联.

主要方法:

使用液体色谱法-里埃转换质谱法 (LC-FT-MS) 分析海洋DOM (北海,南洋).
在PubChem中,DOM异构体染色保留与已知异构体的计算性质的相关性,查询770万个化学标识符以获得logP值.
将结构特征分配给logP bin,以将数据库结构与DOM保留时间联系起来.

主要成果:

预测南大洋水中的DOM异构体的八醇-水分区系数 (logP) 与PubChem值很好地一致.
北海和南海DOM异构体之间的保留时间差异表明功能组的变化 (北海DOM中酒精较少,环/较多).
早期排泄的DOM公式富含环和酒精,而晚期排泄的DOM公式更为线性/分支,含有更多的.

结论:

支持了这样一个假设:较古老的南洋DOM比较年轻的北海DOM化较早.
开发的战略有效地预测了DOM异构体结构,并规避了碎片化问题.
保持时间被确立为DOM分子的新型物理化学描述符.

关键词:

在DOM DOM中,我们可以看到DOM DOM.在 LC-FT-MS 中.化学多样性化学多样性八醇水系数的使用.结构预测结构预测

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