المؤلفون: Lee, Jesi, Kind, Tobias, Tantillo, Dean Joseph, Wang, Lee-Ping, Fiehn, Oliver

المصدر: Metabolites. 12(1)

مصطلحات موضوعية: Analytical Chemistry, Biomedical and Clinical Sciences, Chemical Sciences, Physical Chemistry, Medical Biochemistry and Metabolomics, quantum chemistry, in silico prediction, mass spectra, QCEIMS, Biochemistry and Cell Biology, Clinical Sciences, Biochemistry and cell biology, Medical biochemistry and metabolomics, Analytical chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/8t43h00g
https://escholarship.org/content/qt8t43h00g/qt8t43h00g.pdf

المؤلفون: Wang, Shunyang, Kind, Tobias, Tantillo, Dean J, Fiehn, Oliver

المصدر: Journal of Cheminformatics. 12(1)

مصطلحات موضوعية: Analytical Chemistry, Chemical Sciences, Physical Chemistry, Bioengineering, Quantum chemistry, Similarity score, Mass spectra, QCEIMS, Macromolecular and Materials Chemistry, Analytical chemistry, Macromolecular and materials chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/5n80507v
https://escholarship.org/content/qt5n80507v/qt5n80507v.pdf

المؤلفون: Lee, Jesi

مصطلحات موضوعية: Chemistry, Computational chemistry, Analytical chemistry, CIDMD, Computational mass spectroometry, mass spectra prediction, protonation sites, QCEIMS, Quantum Chemistry

URL الوصول: https://escholarship.org/uc/item/7hh531rg

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, Tobias Kind, Dean J. Tantillo, Oliver Fiehn

المصدر: Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-11 (2020)

مصطلحات موضوعية: Quantum chemistry, Similarity score, Mass spectra, QCEIMS, Information technology, T58.5-58.64, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://link.springer.com/article/10.1186/s13321-020-00470-3; https://doaj.org/toc/1758-2946

URL الوصول: https://doaj.org/article/3e3b8c4badc64bbbb96f350fafbba74a

المؤلفون: Jesi Lee, Tobias Kind, Dean Joseph Tantillo, Lee-Ping Wang, Oliver Fiehn

المصدر: Metabolites; Volume 12; Issue 1; Pages: 68

مصطلحات موضوعية: quantum chemistry, in silico prediction, mass spectra, QCEIMS

وصف الملف: application/pdf

Relation: Bioinformatics and Data Analysis; https://dx.doi.org/10.3390/metabo12010068

الاتاحة: https://doi.org/10.3390/metabo12010068

المؤلفون: Jeroen Koopman (7346999), Stefan Grimme (1321575)

مصطلحات موضوعية: Biophysics, Biochemistry, Infectious Diseases, Plant Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, 296 Da, CREST program, GFN 2-xTB, multicollision processes, EI, Molecular Dynamics Mass spectrometry, QCEIMS, modeling, standalone MD-based program, protonation sites, QCxMS yields CID spectra, chemical research, quantum-chemical electron ionizatio., electron ionization MS, mass spectra, precursor ions, collision-induced dissociation, Routinely Calculate CID Mass Spectra, fragmentation pathways, temperature-induced decomposition r., name QCxMS, substance identification, gas atoms, rearrangement reactions

Relation: https://figshare.com/articles/journal_contribution/From_QCEIMS_to_QCxMS_A_Tool_to_Routinely_Calculate_CID_Mass_Spectra_Using_Molecular_Dynamics/14724607

الاتاحة: https://doi.org/10.1021/jasms.1c00098.s004

المؤلفون: Sophia A. Schreckenbach (9914052), James S. M. Anderson (10795474), Jeroen Koopman (7346999), Stefan Grimme (1321575), Myrna J. Simpson (1406704), Karl J. Jobst (1505641)

مصطلحات موضوعية: Biochemistry, Medicine, Pharmacology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, EI mass spectra, OPFR CID products, combinatorial fragmentation method, standard, QCEIMS, quantum chemical electron ionizatio., 656 vs 503, organophosphorus flame retardants, mass spectra, Critical Evaluation Organic pollutants, APCI, NIST, CFM, pressure chemical ionization

Relation: https://figshare.com/articles/journal_contribution/Predicting_the_Mass_Spectra_of_Environmental_Pollutants_Using_Computational_Chemistry_A_Case_Study_and_Critical_Evaluation/14587999

الاتاحة: https://doi.org/10.1021/jasms.1c00078.s001

المؤلفون: Wang, Shunyang, Kind, Tobias, Tantillo, Dean J., Fiehn, Oliver

مصطلحات موضوعية: Quantum chemistry, similarity score, mass spectra, QCEIMS

Relation: https://doi.org/10.5281/zenodo.3839992; https://doi.org/10.5281/zenodo.3839993; oai:zenodo.org:3839993

الاتاحة: https://doi.org/10.5281/zenodo.3839993

المؤلفون: Oliver Fiehn, Tobias Kind, Dean J. Tantillo, Shunyang Wang

المصدر: Journal of cheminformatics, vol 12, iss 1
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-11 (2020)
Journal of Cheminformatics

مصطلحات موضوعية: Materials science, QCEIMS, Bioengineering, Library and Information Sciences, 010402 general chemistry, Mass spectrometry, 01 natural sciences, Quantum chemistry, Molecular physics, Spectral line, Macromolecular and Materials Chemistry, lcsh:Chemistry, Molecular dynamics, Mass spectra, Molecule, Similarity score, Physical and Theoretical Chemistry, Electron ionization, lcsh:T58.5-58.64, lcsh:Information technology, 010401 analytical chemistry, Computer Graphics and Computer-Aided Design, Potential energy, 0104 chemical sciences, Computer Science Applications, lcsh:QD1-999, Mass spectrum, Research Article

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f8f11afdd43527d2ab78a6419e27e417
https://escholarship.org/uc/item/5n80507v