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Simulation studies were based on the fragmentation of 10 nucleotide genomes.
Based on the fragmentation of the unmodified kinase inhibitor, the sites of modification were identified as far as possible.
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Based on the (fragmentation) characteristics of the 4-APEBA derivates, one may envisage various strategies to optimize detection of known aldehyde and carboxylic acid biomarkers, to confirm their identity, and/or to screen for unknown aldehyde or carboxylic acid biomarkers.
1089 general FAHFA structures were defined and 3267 in silico spectra were modelled based on the fragmentation pattern of 9-PAHSA observed at three collision energies.
The most likely assignments based on the fragmentation pattern of individual peaks obtained from mass spectrometry are listed in Additional file 2. Products such as toluene are direct evidence of chain breaking and aromatization reactions in presence of oxygen.
Each of the chromatin accessibility assays discussed here has inherent limitations in identifying regions of enrichment, based on the fragmentation method used and the involvement of any size selection steps.
Furthermore, based on the fragmentation patterns, an analytical method for the identification of unknown alkaloids is proposed.
Thus, SA content from the AMS was calculated based on the observed fragmentation pattern of SA and selected oxygen containing marker fragments at m/ z 45, 55, 56, 73, 74 and 100, contributing 16% of the mass spectra from dry SA particles.
Moreover, modern tandem mass spectrometry offers definitive molecular identification based on the induced fragmentation pattern of the precursor ion.
The model, based on the use of fragmentation patterns and of a simplified analysis of fragment trajectory, allows the calculation of impact probabilities considering different scenarios leading to vessel burst and fragment projection.
Based on the analysis of fragmentation pathways and alkaloid profiling, a rapid and accurate method for the identification of unknown alkaloids in RC is proposed.
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