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One motivation for modeling peptide fragmentation is to aid in the assignment of peptide sequences to observed fragmentation spectra.
While one-dimensional (1D) H NMR experiments are popular in metabolic profiling due to their simplicity and fast acquisition times, two-dimensional (2D) NMR spectra offer increased spectral resolution as well as atomic correlations, which aid in the assignment of known small molecules and the structural elucidation of novel compounds.
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Where necessary, 3D (three-dimensional) N- and C-edited NOESY spectra were used to aid in the assignments.
Several characteristics aided in the assignment of each thermal transition to the respective N- and C-terminal domains.
In addition, matrices require that users assign a risk level (e.g., low, medium or high) to the project overall, but do not aid in this assignment through the identification and rating of risks.
Different computer programs were developed to aid in the structural assignment process, one of them COCON.
We also provide further evidence to aid in the stereochemical assignment of the glycosidic linkages present in callipeltosides B and C. Identical to previous approaches to the callipeltosides, we chose to firstly disconnect the glycosidic linkage to reveal the common callipeltoside aglycon 4 (Scheme 1).
Additional 3D N-edited H H NOESY and HMQC-NOESY-HSQC experiments were conducted at 14.1 T and 298 K and used to aid in the backbone resonance assignment of F97Y HbI in both the free and bound states.
This library serves as the basis for MetaboID, a Matlab-based user interface designed to aid in the one-dimensional spectral assignment process.
Both Br− and I− are heavier atoms with accessible anomalous signals, which can aid in their assignment.
This means that CASPER can be used both as a reference tool to retrieve chemical shifts of monosaccharides as well as to calculate the chemical shifts of complex oligo- and polysaccharides for comparison with experimental data and thereby aid in structure assignment.
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