The enviMass workflow (version 1.0)

The enviMass workflow (version 1.0) [15] was applied to pro-cess the peak lists. For the two batches of experiments with riverRoter Main sediment – for which a blank-control experimentwas available – the peak lists of the incubations that containedpharmaceuticals and the corresponding blank-control at the samesampling time were simultaneously imported into enviMass andthe blank subtraction routine was applied (tolerance windows:m/z: ±5 mDa; RT: ±0.05 min). Peaks with an at least four timeshigher intensity compared to the blank-control were retained tokeep the initially spiked pharmaceuticals for further processing.For the experiment with river Gründlach sediment, the blank sub-traction step was omitted due to the lack of a blank experiment.Subsequently, the parent pharmaceuticals and internal standardswere filtered using m/z ratios, isotopic patterns, and RT. Finally,peaks with mass differences equal to13C and37Cl isotopologueions and RT within a window of ±0.05 min were assigned to distin-guish the components with monoisotopic mass. Only those with anobserved13C isotope peak were consequently retained in the listof “unknowns” for further processing.

ผลลัพธ์ (แอฟริกา) 1:

Die enviMass workflow (weergawe 1.0) [15] is toegepas op pro-ning van die piek lyste. Vir die twee groepe van eksperimente met riverRoter Main sediment - waarvoor 'n leeg-beheer experimentwas beskikbaar - die hoogtepunt lyste van die incubations dat containedpharmaceuticals en die ooreenstemmende leeg-beheer by die samesampling tyd is gelyktydig ingevoer in enviMass enhet leeg aftrek roetine is toegepas (. verdraagsaamheid vensters: m / z: ± 5 MDA; RT: ± 0.05 min). Peaks met 'n ten minste vier timeshigher intensiteit in vergelyking met die leë-beheer is tokeep die aanvanklik puntig farmaseutiese vir verdere processing.For die eksperiment met die rivier Gründlach sediment behou, is die leë sub-vastrap stap uitgelaat as gevolg van die gebrek aan 'n leeg eksperiment. Daarna het die ouer farmaseutiese en interne standardswere gefiltreer met behulp van m / z verhoudings, isotopiese patrone en RT. Ten slotte, is berge met 'n massa verskille gelyk to13C and37Cl isotopologueions en RT binne 'n venster van ± 0.05 min opgedra daardeur onderskei-guish die komponente met monoisotopic massa. Slegs diegene met anobserved13C isotoop piek is gevolglik in die listof "onbekendes" vir verdere verwerking gehou.