Literature DB >> 23630109

Towards first principles calculation of electron impact mass spectra of molecules.

Stefan Grimme1.   

Abstract

Year:  2013        PMID： 23630109     DOI： 10.1002/anie.201300158

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


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  20 in total

Review 1.  Identification of small molecules using accurate mass MS/MS search.

Authors:  Tobias Kind; Hiroshi Tsugawa; Tomas Cajka; Yan Ma; Zijuan Lai; Sajjan S Mehta; Gert Wohlgemuth; Dinesh Kumar Barupal; Megan R Showalter; Masanori Arita; Oliver Fiehn
Journal:  Mass Spectrom Rev       Date:  2017-04-24       Impact factor: 10.946

2.  LipidBlast templates as flexible tools for creating new in-silico tandem mass spectral libraries.

Authors:  Tobias Kind; Yozo Okazaki; Kazuki Saito; Oliver Fiehn
Journal:  Anal Chem       Date:  2014-11-06       Impact factor: 6.986

3.  Interstitial Cystitis-Associated Urinary Metabolites Identified by Mass-Spectrometry Based Metabolomics Analysis.

Authors:  Tobias Kind; Eunho Cho; Taeeun D Park; Nan Deng; Zhenqiu Liu; Tack Lee; Oliver Fiehn; Jayoung Kim
Journal:  Sci Rep       Date:  2016-12-15       Impact factor: 4.379

4.  Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy.

Authors:  Ivana Blaženović; Tobias Kind; Hrvoje Torbašinović; Slobodan Obrenović; Sajjan S Mehta; Hiroshi Tsugawa; Tobias Wermuth; Nicolas Schauer; Martina Jahn; Rebekka Biedendieck; Dieter Jahn; Oliver Fiehn
Journal:  J Cheminform       Date:  2017-05-25       Impact factor: 5.514

5.  Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules.

Authors:  Vilhjálmur Ásgeirsson; Christoph A Bauer; Stefan Grimme
Journal:  Chem Sci       Date:  2017-05-05       Impact factor: 9.825

6.  Significance estimation for large scale metabolomics annotations by spectral matching.

Authors:  Kerstin Scheubert; Franziska Hufsky; Daniel Petras; Mingxun Wang; Louis-Félix Nothias; Kai Dührkop; Nuno Bandeira; Pieter C Dorrestein; Sebastian Böcker
Journal:  Nat Commun       Date:  2017-11-14       Impact factor: 14.919

7.  Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections.

Authors:  Pavlo O Dral; Xin Wu; Walter Thiel
Journal:  J Chem Theory Comput       Date:  2019-02-27       Impact factor: 6.006

8.  Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.

Authors:  Pavlo O Dral; Xin Wu; Lasse Spörkel; Axel Koslowski; Walter Thiel
Journal:  J Chem Theory Comput       Date:  2016-01-29       Impact factor: 6.006

Review 9.  Software Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics.

Authors:  Ivana Blaženović; Tobias Kind; Jian Ji; Oliver Fiehn
Journal:  Metabolites       Date:  2018-05-10

10.  MolDiscovery: learning mass spectrometry fragmentation of small molecules.

Authors:  Liu Cao; Mustafa Guler; Azat Tagirdzhanov; Yi-Yuan Lee; Alexey Gurevich; Hosein Mohimani
Journal:  Nat Commun       Date:  2021-06-17       Impact factor: 14.919
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