Ultra-high-resolution mass spectrometry (UHRMS), an advanced technique that can characterize complex organic matter mixtures at the molecular level, has been a cutting-edge analytical tool for unraveling the changes in dissolved organic matter (DOM) and characterizing the formation of emerging halogenated organic byproducts in water and wastewater treatment processes. However, due to the complexity of the UHRMS data, graphical methods (e.g., van Krevelen diagram) are widely used to reveal the elemental composition of DOM and halogenated organic byproducts, while the original data (i.e., chemical formulas) are often publicly unavailable. This brings in a challenge in the interlaboratory comparison of UHRMS datasets of DOM and halogenated organic byproducts. In this study, a browser-based platform will be built to develop a UHRMS database and to automatically compare new UHRMS datasets with those stored in the database (Scheme 1). The Dataset Uploading function allows authors of published studies to upload datasets to the UHRMS database at a cloud server. The platform will automatically check the validity of the formulas in the datasets, identify the publication information using the DOI, and store the formulas and publication information in the UHRMS database. In addition, the Dataset Comparison function enables the comparison between new UHRMS datasets, to be uploaded by users, with those datasets stored in the UHRMS database. Output files will be generated then for further interpretation of the interlaboratory comparison among those datasets. The development of the database and platform is ongoing and the details will be presented.

Interlaboratory comparison platform for ultra-high-resolution mass spectrometry datasets of dissolved organic matter and halogenated organic byproducts

ACS Spring 2022

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