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The process of elemental formula assignment and fitting within elemental formula paths removes artefacts of the spectra.
The need for guidance has resulted from the continued growth in the use of accurate mass measurements for assignment of elemental formula in the chemical and biochemical industries.
Hits for a particular elemental formula which were not reported as constituents of related plants (genus and tribus level) were excluded (chemosystematic filter).
The initial number of possible structures related to an elemental formula (exact mass error: 20 ppm) queried in the database ranged from 5 70.
Secondly, the MS-data of these variables were related to the entries of an in house database containing the elemental formula and calc.
Biomass quantification was achieved using chemical oxygen demand (COD) measurements which were then converted to VSS using a factor of 1.37 g COD · g 1 VSS based on the elemental formula of microbial biomass as CH1.79O0.5N0.2S0.005 (Roels 1983).
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These structures were within 5 ppm mass accuracy and often included different elemental formulas.
The CDK contains two algorithms for the decomposition of mass ranges into possible elemental formulas.
The elemental formulas of thousands of mass spectrometric peaks were assigned according to the accurate masses.
Protein hydrolysates constitute an alternative to intact proteins and elemental formulas in the development of special formulations designed to provide nutritional support to patients with different needs.
Using both the precision and accuracy, it will be possible to define the uncertainty associated with the elemental formulae derived from accurate mass measurements.
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