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Oliver Fiehn
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2020 – today
- 2024
- [j23]Jesi Lee, Dean J. Tantillo, Lee-Ping Wang, Oliver Fiehn:
Impact of Protonation Sites on Collision-Induced Dissociation-MS/MS Using CIDMD Quantum Chemistry Modeling. J. Chem. Inf. Model. 64(19): 7457-7469 (2024) - [j22]Jesi Lee, Dean J. Tantillo, Lee-Ping Wang, Oliver Fiehn:
Predicting Collision-Induced-Dissociation Tandem Mass Spectra (CID-MS/MS) Using Ab Initio Molecular Dynamics. J. Chem. Inf. Model. 64(19): 7470-7487 (2024) - 2023
- [j21]Parker Ladd Bremer, Gert Wohlgemuth, Oliver Fiehn:
The BinDiscover database: a biology-focused meta-analysis tool for 156,000 GC-TOF MS metabolome samples. J. Cheminformatics 15(1): 66 (2023) - 2022
- [j20]Parker Ladd Bremer, Arpana Vaniya, Tobias Kind
, Shunyang Wang, Oliver Fiehn
How Well Can We Predict Mass Spectra from Structures? Benchmarking Competitive Fragmentation Modeling for Metabolite Identification on Untrained Tandem Mass Spectra. J. Chem. Inf. Model. 62(17): 4049-4056 (2022) - [j19]Shunyang Wang, Tobias Kind
Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics. J. Chem. Inf. Model. 62(18): 4403-4410 (2022) - 2020
- [j18]Shunyang Wang
Predicting in silico electron ionization mass spectra using quantum chemistry. J. Cheminformatics 12(1): 63 (2020)
2010 – 2019
- 2017
- [j17]Emma Schymanski
Critical Assessment of Small Molecule Identification 2016: automated methods. J. Cheminformatics 9(1): 22:1-22:21 (2017) - [j16]Ivana Blazenovic
Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy. J. Cheminformatics 9(1): 32:1-32:12 (2017) - 2016
- [j15]Manish Sud, Eoin Fahy, Dawn Cotter, Kenan Azam, Ilango Vadivelu, Charles F. Burant
Metabolomics Workbench: An international repository for metabolomics data and metadata, metabolite standards, protocols, tutorials and training, and analysis tools. Nucleic Acids Res. 44(Database-Issue): 463-470 (2016) - 2015
- [j14]Dmitry Grapov
MetaMapR: pathway independent metabolomic network analysis incorporating unknowns. Bioinform. 31(16): 2757-2760 (2015) - [j13]James G. Jeffryes, Ricardo L. Colastani, Mona Elbadawi-Sidhu, Tobias Kind
MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics. J. Cheminformatics 7: 44:1-44:8 (2015) - [j12]Yan Ma, Tobias Kind
An in silico MS/MS library for automatic annotation of novel FAHFA lipids. J. Cheminformatics 7: 53:1-53:5 (2015) - 2012
- [j11]Dinesh K. Barupal
MetaMapp: mapping and visualizing metabolomic data by integrating information from biochemical pathways and chemical and mass spectral similarity. BMC Bioinform. 13: 99 (2012) - 2011
- [j10]Kirsten Skogerson, Gert Wohlgemuth, Dinesh K. Barupal
The volatile compound BinBase mass spectral database. BMC Bioinform. 12: 321 (2011) - 2010
- [j9]Gert Wohlgemuth, Pradeep Kumar Haldiya, Egon L. Willighagen
The Chemical Translation Service - a web-based tool to improve standardization of metabolomic reports. Bioinform. 26(20): 2647-2648 (2010) - [c4]Jan Budczies, Carsten Denkert, Berit M. Müller, Scarlet F. Brockmöller, Manfred Dietel, Jules L. Griffin, Matej Oresic, Oliver Fiehn:
METAtarget - Extracting Key Enzymes of Metabolic Regulation from Highthroughput Metabolomics Data using KEGG REACTION Information. GCB 2010: 103-112
2000 – 2009
- 2009
- [j8]Tobias Kind
Software platform virtualization in chemistry research and university teaching. J. Cheminformatics 1: 18 (2009) - 2007
- [j7]Tobias Kind
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. BMC Bioinform. 8 (2007) - [j6]Frank Kose, Jan Budczies
Robust detection and verification of linear relationships to generate metabolic networks using estimates of technical errors. BMC Bioinform. 8 (2007) - [c3]Martin Scholz, Oliver Fiehn:
Setup X - A Public Study Design Database for Metabolomic Projects. Pacific Symposium on Biocomputing 2007: 169-180 - 2006
- [j5]Arthur L. Castle, Oliver Fiehn, Rima Kaddurah-Daouk
Metabolomics Standards Workshop and the development of international standards for reporting metabolomics experimental results. Briefings Bioinform. 7(2): 159-165 (2006) - [j4]Tobias Kind
Metabolomic database annotations viaquery of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm. BMC Bioinform. 7: 234 (2006) - 2005
- [c2]Oliver Fiehn, Gert Wohlgemuth, Martin Scholz:
Setup and Annotation of Metabolomic Experiments by Integrating Biological and Mass Spectrometric Metadata. DILS 2005: 224-239 - 2004
- [j3]Matthias Scholz
Metabolite fingerprinting: detecting biological features by independent component analysis. Bioinform. 20(15): 2447-2454 (2004) - 2003
- [j2]Ralph E. Steuer, Jürgen Kurths, Oliver Fiehn, Wolfram Weckwerth
Observing and Interpreting Correlations in Metabolic Networks. Bioinform. 19(8): 1019-1026 (2003) - 2002
- [c1]Janet Taylor, Ross D. King, Thomas Altmann, Oliver Fiehn:
Application of metabolomics to plant genotype discrimination using statistics and machine learning. ECCB 2002: 241-248 - 2001
- [j1]Frank Kose, Wolfram Weckwerth
Visualizing plant metabolomic correlation networks using clique-metabolite matrices. Bioinform. 17(12): 1198-1208 (2001)
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