Metabolomic database annotations viaquery of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm. - Tobias Kind; Oliver Fiehn (BMC Bioinform., 2006)

Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. - Tobias Kind; Oliver Fiehn (BMC Bioinform., 2007)

Software platform virtualization in chemistry research and university teaching. - Tobias Kind; Tim Leamy; Julie A. Leary; Oliver Fiehn (J. Cheminformatics, 2009)

The Chemical Translation Service - a web-based tool to improve standardization of metabolomic reports. - Gert Wohlgemuth; Pradeep Kumar Haldiya; Egon L. Willighagen; Tobias Kind; Oliver Fiehn (Bioinform., 2010)

MetaMapp: mapping and visualizing metabolomic data by integrating information from biochemical pathways and chemical and mass spectral similarity. - Dinesh Kumar Barupal; Pradeep Kumar Haldiya; Gert Wohlgemuth; Tobias Kind; Shanker L. Kothari; Kent E. Pinkerton; Oliver Fiehn (BMC Bioinform., 2012)

MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics. - James G. Jeffryes; Ricardo L. Colastani; Mona Elbadawi-Sidhu; Tobias Kind; Thomas D. Niehaus; Linda J. Broadbelt; Andrew D. Hanson; Oliver Fiehn; Keith E. J. Tyo; Christopher S. Henry (J. Cheminformatics, 2015)

An in silico MS/MS library for automatic annotation of novel FAHFA lipids. - Yan Ma; Tobias Kind; Arpana Vaniya; Ingrid Gennity; Johannes F. Fahrmann; Oliver Fiehn (J. Cheminformatics, 2015)

Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy. - Ivana Blazenovic; Tobias Kind; Hrvoje Torbasinovic; Slobodan Obrenovic; Sajjan S. Mehta; Hiroshi Tsugawa; Tobias Wermuth; Nicolas Schauer; Martina Jahn; Rebekka Biedendieck; Dieter Jahn; Oliver Fiehn (J. Cheminformatics, 2017)

Critical Assessment of Small Molecule Identification 2016: automated methods. - Emma Schymanski; Christoph Ruttkies; Martin Krauss; Céline Brouard; Tobias Kind; Kai Dührkop; Felicity Allen; Arpana Vaniya; Dries Verdegem; Sebastian Böcker; Juho Rousu; Huibin Shen; et al. (J. Cheminformatics, 2017)

Predicting in silico electron ionization mass spectra using quantum chemistry. - Shunyang Wang; Tobias Kind; Dean J. Tantillo; Oliver Fiehn (J. Cheminformatics, 2020)

How Well Can We Predict Mass Spectra from Structures? Benchmarking Competitive Fragmentation Modeling for Metabolite Identification on Untrained Tandem Mass Spectra. - Parker Ladd Bremer; Arpana Vaniya; Tobias Kind; Shunyang Wang; Oliver Fiehn (J. Chem. Inf. Model., 2022)

Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics. - Shunyang Wang; Tobias Kind; Parker Ladd Bremer; Dean J. Tantillo; Oliver Fiehn (J. Chem. Inf. Model., 2022)

Efficiently predicting high resolution mass spectra with graph neural networks. - Michael Murphy; Stefanie Jegelka; Ernest Fraenkel; Tobias Kind; David Healey; Thomas Butler (ICML, 2023)

Evaluating the generalizability of graph neural networks for predicting collision cross section. - Chloe Engler Hart; António J. Preto; Shaurya Chanana; David Healey; Tobias Kind; Daniel Domingo-Fernández (J. Cheminformatics, 2024)