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The accurate mass to charge-ratios were searched against a number of comprehensive metabolite databases using an in-house-developed database search tool (GoBioSpace, http://gmd.mpimp-golm.mpg.de/webservices/wsGoBioSpace.asmx).asmx
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In addition to providing a standard format, SBML supports the association of model components with external references, such as reaction and metabolite identifiers in universal metabolic databases, using MIRIAM annotations (Le Novère et al., 2005).
Compartments, metabolites, genes, and reactions may include several references to external databases using the MIRIAM notation.
The Golm Metabolite Database was used for component identification [ 59].
The chemical formula and charge of the metabolites were based on their ionization state at a pH level of 7.2 and 7.3, respectively, while the other three databases use the neutral form of the metabolites.
Thereafter, the data are used to identify the different metabolites present in the sample using metabolite databases.
Individual metabolites were identified by comparison to the HSALLMASS compound database using the Agilent MSD Security ChemStation software.
Additionally, the database used for metabolite pathway enrichment analysis does not include all of the metabolites identified within our data set.
Metabolites were identified by interpretation of their MS and MS/MS spectra combined with the use of metabolite databases.
Comparison with metabolite databases in the literature and the use of tandem MS enabled the identification of chemical structures for most of these compounds.
Several metabolites identified using databases, literature and LC-nanomate-Orbitrap analysis were affected by the treatment.
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