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Oliver Fiehn
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2020 – today
- 2024
- [j23]Jesi Lee, Dean J. Tantillo
, Lee-Ping Wang
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
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
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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