Sentence examples for compound assignment from inspiring English sources

We further evaluated our compound assignment performance using ontology B containing androstane and pregnane classes.

A recent example for both automated ontology construction as well as automated compound assignment using the resulting ontology is Scaffold Hunter by Novartis [16].

Our use of COLMAR query for assignment of compounds present in multiple TOCSY spectra constitutes a proof-of-principle demonstration of how metabolomic analysis can be streamlined by integrating multi-2D statistical pattern recognition with informatics tools for compound assignment.

The user is further aided in the process of compound assignment by having the ability to change the visibility of entire experiments, of datasets for individual compounds, and of datasets for individual gene symbols in the display, as desired.

The proposed structure-based reasoning logic allows to translate chemistry expert knowledge into a computer interpretable form, preventing erroneous compound assignments and allowing automatic compound classification.

A complete list of compound assignments is provided in the supplemental material (Additional file 1).

Compound assignments were made on the basis of the chemical shift and multiplicity of standards in the Chenomx software library and from online databases [ 40].

15 compounds tentative peak assignment partly were assigned as sinapic acid derivatives with the exception of substances four and five which can be derived from ferulic acid.

An example of a compound missing an assignment is the experimental drug cytidine-5′-diphospho-beta-delta-xylose (CID46936568), which was only classified as a pyrimidine ribonucleoside diphosphate but not classified as a purine nucleotide sugar (Fig. 9b).

The mass difference between the corresponding fragment ions present in the MS/MS spectra of the native and U-C-labeled compound enabled the assignment of the number of carbon atoms to each fragment signal and allowed the generation of meaningful putative molecular formulas for each fragment ion, which in turn also helped determine the elemental composition of the precursor ion.

Using the rules for oxidation number assignment, assign oxidation numbers to the other atoms in the compound.