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In order to assess the benefit of the presented experimental setup, we submitted the mass spectrometric datasets of a previous study conducted in our lab [3] and the present study to the same search and filtering parameters for a comparable amount of MudPIT runs.
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To allow data-driven development of algorithms for small molecule identification, mass spectrometric reference datasets must be made publicly available via reference databases.
One of the limiting factors is that of chemically identifying metabolites from mass spectrometric signals present in complex datasets.
On the other hand most datasets for human samples come from mass spectrometric analyses of complex body fluids [ 71].
The raw mass spectrometric data files obtained for each experiment were collated into a single quantitated dataset using MaxQuant (1.3.0.5) [ 18] and the Andromeda search engine software (1.3.0.5) [ 19].
The raw mass spectrometric data files obtained for each experiment were collated into a single quantified dataset using MaxQuant (version 1.0.13.13; http://www.maxquant.org) and the Mascot search engine (Matrix Science, version 2.2.2) software.
He said that more than 1,700 scientific papers using his mass spectrometric method had been published.
mass spectrometric.
Mass spectrometric and chromatographic conditions were optimized.
The mass spectrometric methods utilized also provide certain advantages.
Mass spectrometric characterization of these compounds demonstrates their volatility.
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