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~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.

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Alternative food supplies could maintain humanity despite sun-blocking global catastrophic risks (GCRs) that eliminate conventional agriculture. A promising alternative food is making leaf concentrate. However, the edibility of tree leaves is largely uncertain. To overcome this challenge, this study provides the methods for obtaining rapid toxics screening of common leaf concentrates. The investigation begins with a non-targeted approach using an ultra-high-resolution hybrid ion trap orbitrap mass spectrometer with electrospray ionization (ESI) coupled to an ultra-high pressure two-dimensional liquid chromatograph system on the most common North American leaf: the red maple. Identified chemicals from this non-targeted approach are then cross-referenced with the OpenFoodTox database to identify toxic chemicals. Identified toxins are then screened for formula validation and evaluated for risk as a food. The results after screening show that red maple leaf concentrate contains at least eight toxic chemicals, which upon analysis do not present substantial risks unless consumed in abundance. This indicates that red maple leaf is still a potential alternative food. The results are discussed in the context of expanding the analysis with open science and using leaf extract from other plants that are not traditionally used as foods to offset current global hunger challenges, and move to a more sustainable food system while also preparing for GCRs.

Two separate liquid chromatography (LC)-mass spectrometry (MS) methods were developed for determination and quantification of water-soluble and fat-soluble vitamins in human tear and blood serum samples. The water-soluble vitamin method was originally developed to detect vitamins B1, B2, B3 (nicotinamide), B5, B6 (pyridoxine), B7, B9 and B12 while the fat-soluble vitamin method detected vitamins A, D3, 25(OH)D3, E and K1. These methods were then validated with tear and blood serum samples. In this data in brief article, we provide details on the two LC-MS methods development, methods sensitivity, as well as precision and accuracy for determination of vitamins in human tears and blood serum. These methods were then used to determine the vitamin concentrations in infant and parent samples under a clinical study which were reported in "Determination of Water-Soluble and Fat-Soluble Vitamins in Tears and Blood Serum of Infants and Parents by Liquid Chromatography/Mass Spectrometry DOI:10.1016/j.exer.2016.12.007 [1]". This article provides more details on comparison of vitamin concentrations in the samples with the ranges reported in the literature along with the medically accepted normal ranges. The details on concentrations below the limits of detection (LOD) and limits of quantification (LOQ) are also discussed. Vitamin concentrations were also compared and cross-correlated with clinical data and nutritional information. Significant differences and strongly correlated data were reported in [1]. This article provides comprehensive details on the data with slight differences or slight correlations.

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