Authors:
Rossel, Pamela E, Dittmar, Thorsten
Abstract:
Dissolved organic matter molecular analyses were performed on a Solarix FT-ICR-MS equipped with a 15 Tesla superconducting magnet (Bruker Daltonic) using a an electrospray ionization source (Bruker Apollo II) in negative ion mode. Molecular formula calculation for all samples was performed using an Matlab (2010) routine that searches, with an error of < 0.5 ppm, for all potential combinations of elements including including the elements C∞, O∞, H∞, N = 4; S = 2 and P = 1. Combination of elements NSP, N2S, N3S, N4S, N2P, N3P, N4P, NS2, (...)
Dissolved organic matter molecular analyses were performed on a Solarix FT-ICR-MS equipped with a 15 Tesla superconducting magnet (Bruker Daltonic) using a an electrospray ionization source (Bruker Apollo II) in negative ion mode. Molecular formula calculation for all samples was performed using an Matlab (2010) routine that searches, with an error of < 0.5 ppm, for all potential combinations of elements including including the elements C∞, O∞, H∞, N = 4; S = 2 and P = 1. Combination of elements NSP, N2S, N3S, N4S, N2P, N3P, N4P, NS2, N2S2, N3S2, N4S2, S2P was not allowed. Mass peak intensities are normalized relative to the total molecular formulas in each sample according to previously published rules (Rossel et al., 2015; doi:10.1016/j.marchem.2015.07.002). The final data contained 7400 molecular formulae.
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