Abstract
AbstractHigh‐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 ~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.
Highlights
A further concern is the lack of “standards” for complex dissolved organic matter (DOM) mixtures that limits the possibilities for standardizing reproducible DOM High-resolution mass spectrometry (HRMS) results and enabling uniform assessment of instrument performance
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
Previous HRMS studies have defined important metrics with respect to instrument performance and capabilities, such as signal to noise ratio, mass measurement accuracy, and resolving power (Marshall et al 1998; Hawkes et al 2016; Simon et al 2018; Smith et al 2018), have extended optimizations based on International Humic Substances Society (IHSS) reference materials such as Suwannee River and/or Pony Lake Fulvic Acids (SRFA and PLFA) (Stenson et al 2003; Koch et al 2005; D’Andrilli et al 2013, 2015; Mangal et al 2016)
Summary
A further concern is the lack of “standards” for complex DOM mixtures that limits the possibilities for standardizing reproducible DOM HRMS results and enabling uniform assessment of instrument performance. The research community relies on ‘standard’ reference materials provided in large quantities by the International Humic Substances Society (IHSS), like Suwannee River fulvic acid (SRFA) These reference materials, described as a collection of humic acids, fulvic acids, and other isolates, are routinely collected and homogenized, and have been used throughout the history of HRMS, setting the foundation to understand complex DOM mixtures (Fievre et al 1997; Stenson 2008; Witt et al 2009; Gaspar et al 2010; Herzsprung et al 2015; Kew et al 2017; Simon et al 2018). The results can be used by the community to facilitate comparison of HRMS DOM data from both past and future data sets that use similar instruments and any of the same reference materials
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