| The Chemistry Development Kit (CDK) v2. 0: atom typing, depiction, molecular formulas, and substructure searching EL Willighagen, JW Mayfield, J Alvarsson, A Berg, L Carlsson, ... Journal of cheminformatics 9, 1-19, 2017 | 394 | 2017 |
| Discovery of early-stage biomarkers for diabetic kidney disease using ms-based metabolomics (FinnDiane study) FM Van der Kloet, FWA Tempels, N Ismail, R Van der Heijden, PT Kasper, ... Metabolomics 8, 109-119, 2012 | 171 | 2012 |
| Metabolite identification using automated comparison of high-resolution multistage mass spectral trees M Rojas-Cherto, JE Peironcely, PT Kasper, JJJ van der Hooft, ... Analytical chemistry 84 (13), 5524-5534, 2012 | 102 | 2012 |
| Elemental composition determination based on MSn M Rojas-Chertó, PT Kasper, EL Willighagen, RJ Vreeken, T Hankemeier, ... Bioinformatics 27 (17), 2376-2383, 2011 | 79 | 2011 |
| OMG: open molecule generator JE Peironcely, M Rojas-Chertó, D Fichera, T Reijmers, L Coulier, ... Journal of cheminformatics 4 (1), 1-13, 2012 | 78 | 2012 |
| Automated pipeline for de novo metabolite identification using mass-spectrometry-based metabolomics JE Peironcely, M Rojas-Chertó, A Tas, R Vreeken, T Reijmers, L Coulier, ... Analytical chemistry 85 (7), 3576-3583, 2013 | 58 | 2013 |
| Fragmentation trees for the structural characterisation of metabolites PT Kasper, M Rojas‐Chertó, R Mistrik, T Reijmers, T Hankemeier, ... Rapid Communications in Mass Spectrometry 26 (19), 2275-2286, 2012 | 57 | 2012 |
| The Chemistry Development Kit (CDK) v20: atom typing, depiction, molecular formulas, and substructure searching. J Cheminform 9: 33 EL Willighagen, JW Mayfield, J Alvarsson, A Berg, L Carlsson, ... doi. org/10.1186/s1332, 1-017, 2017 | 37 | 2017 |
| MetiTree: a web application to organize and process high-resolution multi-stage mass spectrometry metabolomics data M Rojas-Cherto, M van Vliet, JE Peironcely, R van Doorn, M Kooyman, ... Bioinformatics 28 (20), 2707-2709, 2012 | 30 | 2012 |
| The chemistry development kit (CDK) v2. 0: atom typing, depiction, molecular formulas, and substructure searching. J Cheminf EL Willighagen, JW Mayfield, J Alvarsson, A Berg, L Carlsson, ... | 5 | 2017 |
| Towards automated identification of metabolites using mass spectral trees M Rojas-Chertó Leiden University, 2014 | | 2014 |
| Metabolomics identification using MSn data: a new similarity approach for comparing mass spectral trees M Rojas-Chertó, JE Peironcely, PT Kasper Analytical Chemistry 84 (13), 5524-34, 2012 | | 2012 |
| Expanding and understanding metabolite space JE Peironcely, A Bender, M Rojas-Chertó, T Reijmers, L Coulier, ... Journal of Cheminformatics 2, 1-1, 2010 | | 2010 |
| Metabolite identification pipeline based on MS fragmentation M Rojas-Cherto, JE Peironcely, PT Kasper, A Bender, JL Faulon, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010 | | 2010 |
| The pipelined metabolite identification based on MS fragmentation M Rojas-Cherto, PT Kasper, P Julio E, T Reijmers, RJ Vreeken, ... Journal of Cheminformatics 2 (Suppl 1), P53, 2010 | | 2010 |
| Discovering Partial Atomic Charges in Pi-Systems MR Chertó CDK News 3 (3), 41-48, 2006 | | 2006 |
| Application of high resolution multistage mass spectral trees for identification of electrochemically synthesized metabolites A Kraj, M Rojas-Chertó, M Ries, HJ Brouwer, N Reinhoud, T Hankemeier, ... | | |
| MS n spectral tree databases: annotation and identification of plant metabolites JJJ van der Hooft, M Rojas-Cherto, T Hankemeier, M van Vliet, T Reijmers, ... | | |
| Identification of electrochemically synthesized metabolites using high resolution multistage mass spectral trees A Kraj, M Rojas-Cherto, M Ries, HJ Brouwer, N Reinhoud, T Hankemeier, ... | | |
Thomas HankemeierProfessor of Analytical Biosciences, Leiden UniversityPatvirtintas el. paštas lacdr.leidenuniv.nl
