Sentence examples for fragmentation tools from inspiring English sources

MS/MS spectra were acquired, and the product ions were compared and matched to the calculated fragment ions generated by the Fragmentation Tools in ChemBioDraw Ultra v13.

Using this information would, hence, boost the ranking of isomers of in silico fragmentation tools.

Therefore, this CASMI category allowed a comparison of results obtained from pure in silico fragmentation tools with the integration of context metadata and in silico tools.

Fig. 3 Comparison of the accuracy of compound annotations obtained by in silico fragmentation tools alone and in combination with metadata for both CASMI data sets.

Figure 1 gives the overview of our workflow for comparing results for CASMI Category 2 (in silico fragmentation tools only, Fig. 1a) and CASMI Category 3 (complementing results of in silico fragmentation tools with metadata queries, here: presence in chemical databases and MS/MS libraries).

"You might want to have a lot of fragmentation tools available to really get the most out of the actual experiment," says Andreas Huhmer, proteomics marketing director at Thermo Fisher Scientific.

With 25% correctly assigned structures as the top hit, MetFragCL was the best stand-alone in silico fragmentation tool.

Using this multi-parameter model, we boosted the overall accuracy of the model significantly by including each individual in silico fragmentation tool.

We used modified outputs from the Landscape Fragmentation Tool (LFT) [69] derived from the research of Vogt [52] to identify and evaluate four forest fragmentation classes: core, inner edge, outer edge and patch forest which have varying degrees of fragmentation (Table 1).

MassBank was recently combined with the in silico fragmentation tool MetFrag[16] (http://msbi.ipb-halle.de/MetFrag) to build up MetFusion (http://msbi.ipb-halle/MetFusion) and linked as a database search option within MzMine (available from version 2.5).

The fragment ions were manually assigned to the mass spectra with the help of the GlycoWorkbench fragmentation tool.