المؤلفون: Shunyang Wang (9543804), Tobias Kind (17097), Parker Ladd Bremer (11927372), Dean J. Tantillo (1312941), Oliver Fiehn (17098)

مصطلحات موضوعية: Biochemistry, Pharmacology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, substitute active hydrogens, specific rearrangement reactions, quantum chemical prediction, many metabolites cannot, generate electron ionization, gas chromatography coupled, experimentally observed ions, better prediction accuracy, thermostable volatile compounds, aromatic compounds yielded, investigated qceims trajectories, take tms derivatizations, found missed fragmentations, mass spectra directly, average similarity score, silico spectra showed, nist17 experimental spectra, average score, similarity scores, nist17 library, mass spectrometry, experimental databases, generated spectra, derivatized compounds, qceims software

Relation: https://figshare.com/articles/journal_contribution/Quantum_Chemical_Prediction_of_Electron_Ionization_Mass_Spectra_of_Trimethylsilylated_Metabolites/18130697

الاتاحة: https://doi.org/10.1021/acs.analchem.1c02838.s001

المؤلفون: Shunyang Wang (9543804), Tobias Kind (17097), Parker Ladd Bremer (11927372), Dean J. Tantillo (1312941), Oliver Fiehn (17098)

مصطلحات موضوعية: Biochemistry, Pharmacology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, substitute active hydrogens, specific rearrangement reactions, quantum chemical prediction, many metabolites cannot, generate electron ionization, gas chromatography coupled, experimentally observed ions, better prediction accuracy, thermostable volatile compounds, aromatic compounds yielded, investigated qceims trajectories, take tms derivatizations, found missed fragmentations, mass spectra directly, average similarity score, silico spectra showed, nist17 experimental spectra, average score, similarity scores, nist17 library, mass spectrometry, experimental databases, generated spectra, derivatized compounds, qceims software

Relation: https://figshare.com/articles/dataset/Quantum_Chemical_Prediction_of_Electron_Ionization_Mass_Spectra_of_Trimethylsilylated_Metabolites/18130700

الاتاحة: https://doi.org/10.1021/acs.analchem.1c02838.s003