Sentence examples for chemicals were compared from inspiring English sources
MS/MS spectra of the pure chemicals were compared to the biological sample MS/MS spectra for the masses in question.
Structures of active chemicals were compared against structures of 1,029 inactive chemicals to detect possible parent compounds that might have active metabolites.
In Table 1, the results of our model for twelve chemicals were compared with published pharmacokinetic/toxicokinetic data and published PBTK model predictions.
In our study, structural similarities of inactive and active chemicals were compared in order to detect "true in vitro negatives, but false in vivo negatives," such as chlorpyrifos, that might become biologically active when accounting for metabolism.
In addition, structural similarities of active chemicals were compared against structures of inactive chemicals using molecular fingerprint models to detect possible nonactive parents that might become biologically active after undergoing metabolism.
For our verification phase, we surveyed publicly available data from the Gene Expression Omnibus (GEO) for experiments in which sets of samples exposed to chemicals were compared with controls.
The chemical space of SMILES structures of washed and energy-minimized chemicals was compared to that of the ADMET Predictor™ S+BBB filter (a binary classifier of "high" or "low" permeability collected from 1,942 chemicals from multiple sources and with a classification concordance value of 93%).
Measured and modeled concentrations for each chemical were compared with these thresholds to determine presumptive risk-category assignments.
To quantify the sample peak, each chemical was compared with external standards, which were freshly prepared and injected every 5 sample runs.
The pyrolytic product distributions and chemical compositions were compared.
Then, the antibacterial activities against Aloin, AgNP-stabilized Aloin, and pure AgNP (chemical method) were compared and the zone of inhibition was calculated.
