An international laboratory comparison of dissolved organic matter composition by high resolution mass spectrometry: Are we getting the same answer?
An international laboratory comparison of dissolved organic matter composition by high resolution mass spectrometry: Are we getting the same answer?
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DOI：
10.1002/lom3.10364
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发表时间：
2020-06-05
影响因子：
2.7
通讯作者：
Podgorski, David C.
中科院分区：
文献类型：
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作者：
Hawkes, Jeffrey A.;D'Andrilli, Juliana;Podgorski, David C.
高分辨率质谱（HRMS）已成为溶解性有机物（DOM）表征的重要工具。DOM的HRMS分析呈上升趋势，在实验室操作具有不同性能和用户操作条件的仪器之间的数据比较和解释方面提出了挑战。因此，社区必须确定指标范围和组成趋势，以便与参考样本进行数据比较，从而可以在研究组之间对数据进行可靠的比较。为此，四个相同的DOM样品分别由16个实验室，使用17个商业购买的仪器，使用正离子和负离子模式的电喷雾电离（ESI）高分辨质谱分析。该仪器确定了类似于1000常见的离子在负离子和正离子模式在很宽的范围内的m/z值和化学空间，确定由货车Krevelen图。计算的丰度加权平均指数（H/C，O/C，芳香性和m/z）的常用检测到的离子的指标表明，氢饱和度和芳香性是一致的每个参考样品在整个仪器，而平均质量和氧合更多的影响，在仪器类型和设置的差异。在本文中，我们提出了32个指标值为未来的基准。在两种电离模式下，从四个样品中获得了四个不同参数的度量值，可用于未来的工作中，以评估HRMS仪器的性能。
High-resolution mass spectrometry (HRMS) has become a vital tool for dissolved organic matter (DOM) characterization. The upward trend in HRMS analysis of DOM presents challenges in data comparison and interpretation among laboratories operating instruments with differing performance and user operating conditions. It is therefore essential that the community establishes metric ranges and compositional trends for data comparison with reference samples so that data can be robustly compared among research groups. To this end, four identically prepared DOM samples were each measured by 16 laboratories, using 17 commercially purchased instruments, using positive-ion and negative-ion mode electrospray ionization (ESI) HRMS analyses. The instruments identified similar to 1000 common ions in both negative- and positive-ion modes over a wide range of m/z values and chemical space, as determined by van Krevelen diagrams. Calculated metrics of abundance-weighted average indices (H/C, O/C, aromaticity and m/z) of the commonly detected ions showed that hydrogen saturation and aromaticity were consistent for each reference sample across the instruments, while average mass and oxygenation were more affected by differences in instrument type and settings. In this paper we present 32 metric values for future benchmarking. The metric values were obtained for the four different parameters from four samples in two ionization modes and can be used in future work to evaluate the performance of HRMS instruments.