Datasets
Search results
-
Dataset: "Probabilistic Framework for Integration of Mass Spectrum and Retention Time Information in Small Molecule Identification"
Bach, E. (Creator), Zenodo, 1 Apr 2020
Dataset
-
Metabolite identification dataset: "Magnitude-Preserving Ranking for Structured Outputs" Brouard et al. (2017)
Bach, E. (Creator), Zenodo, 2022
DOI: 10.5281/zenodo.7189944, https://zenodo.org/record/7189944
Dataset
-
LC-MS² meta data for each MassBank (MB) subset
Bach, E. (Creator), Zenodo, 2022
DOI: 10.5281/zenodo.7056047, https://zenodo.org/record/7056047
Dataset
-
aalto-ics-kepaco/lcms2struct_exp: Nature Machine Intelligence
Bach, E. (Creator), Zenodo, 2022
DOI: 10.5281/zenodo.7043686, https://zenodo.org/record/7057255
Dataset: Software or code
-
Fitted BRAID and Hill functions, and cross-validation splits, for scaled-up comboKR in "Scaling up drug combination surface prediction"
Huusari, R. (Creator), Wang, T. (Creator), Szedmak, S. (Creator), Dias, D. (Contributor), Aittokallio, T. (Contributor) & Rousu, J. (Contributor), Zenodo, 17 Dec 2024
DOI: 10.5281/zenodo.14509937, https://doi.org/10.5281/zenodo.14509938
Dataset
-
MassBank/MassBank-data: Release version 2021.12
Schulze, T. (Creator), Meier, R. (Creator), Alygizakis, N. (Creator), Schymanski, E. (Creator), Bach, E. (Creator), Tanaka, S. (Creator) & Witting, M. (Creator), Zenodo, 2021
DOI: 10.5281/zenodo.3378723, https://zenodo.org/record/5775684
Dataset: Software or code
-
aalto-ics-kepaco/msms_rt_ssvm: Final source code for Nature Machine Intelligence
Bach, E. (Creator), Zenodo, 2022
DOI: 10.5281/zenodo.7029706, https://zenodo.org/record/7029714
Dataset: Software or code
-
Protein function prediction through multi-view multi-label latent tensor reconstruction
Armah-Sekum, R. E. (Creator), Szedmak, S. (Creator) & Rousu, J. (Creator), figshare, 3 May 2024
DOI: 10.6084/m9.figshare.c.7215643.v1, https://springernature.figshare.com/collections/Protein_function_prediction_through_multi-view_multi-label_latent_tensor_reconstruction/7215643/1
Dataset
-
Profiling persistent tubercule bacilli from patient sputa during therapy predicts early drug efficacy
Honeyborne, I. (Contributor), McHugh, T. D. (Contributor), Kuittinen, I. (Contributor), Cichonska, A. (Creator), Evangelopoulos, D. (Contributor), Ronacher, K. (Contributor), van Helden, P. D. (Contributor), Gillespie, S. H. (Contributor), Fernandez-Reyes, D. (Contributor), Walzl, G. (Contributor), Rousu, J. (Contributor), Butcher, P. D. (Contributor) & Waddell, S. J. (Contributor), figshare, 1 Jan 2016
DOI: 10.6084/m9.figshare.c.3628568.v1, https://figshare.com/collections/Profiling_persistent_tubercule_bacilli_from_patient_sputa_during_therapy_predicts_early_drug_efficacy/3628568/1
Dataset
-
Result files (ONLYSTEREO): "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data"
Bach, E. (Creator), Zenodo, 2022
Dataset
-
cdk/cdk: CDK 2.8
Mayfield, J. (Creator), Willighagen, E. (Creator), Guha, R. (Creator), Ujihara, K. (Creator), Rahman, S. A. (Creator), Alvarsson, J. (Creator), Williamson, M. J. (Creator), Gražulis, S. (Creator), Katzel, D. (Creator), Pluskal, T. (Creator), Linn, X. (Creator), Wei, Y. C. (Creator), Szisz, D. (Creator), Kochev, N. (Creator), Clark, A. (Creator), Berg, A. (Creator), Bach, E. (Creator), Jeliazkova, N. (Creator), Stephan, R. (Creator), Jönsson, K. (Creator), Dole, K. (Creator), Stueker, O. (Creator), Wenk, M. (Creator), Katsubo, D. (Creator) & Burgoon, L. (Creator), Zenodo, 2022
DOI: 10.5281/zenodo.592588, https://zenodo.org/record/7079512
Dataset: Software or code
-
massbank2db: Build a machine learning ready SQLite database from MassBank
Bach, E. (Creator), Zenodo, 2022
Dataset: Software or code
-
Data used in "Fast metabolite identification with Input Output Kernel Regression"
Brouard, C. (Creator), Shen, H. (Creator), Dührkop, K. (Contributor), d'Alché-Buc, F. (Contributor), Böcker, S. (Contributor) & Rousu, J. (Contributor), Zenodo, 2017
DOI: 10.5281/zenodo.804240, https://zenodo.org/record/804241
Dataset
-
Retention Order Support Vector Machine (ROSVM)
Bach, E. (Creator), Zenodo, 2021
DOI: 10.5281/zenodo.7029743, https://zenodo.org/record/7029744
Dataset: Software or code
-
Critical Assessment of Small Molecule Identification 2016: automated methods
Schymanski, E. L. (Creator), Ruttkies, C. (Creator), Krauss, M. (Creator), Brouard, C. (Creator), Kind, T. (Creator), Dührkop, K. (Creator), Allen, F. (Creator), Vaniya, A. (Creator), Verdegem, D. (Creator), Böcker, S. (Creator), Rousu, J. (Creator), Shen, H. (Creator), Tsugawa, H. (Creator), Sajed, T. (Creator), Fiehn, O. (Creator), Ghesquière, B. (Creator) & Neumann, S. (Creator), figshare, 28 Mar 2017
DOI: 10.6084/m9.figshare.c.3727522.v1, https://figshare.com/collections/Critical_Assessment_of_Small_Molecule_Identification_2016_automated_methods/3727522/1
Dataset
-
Drug combination data used for comboLTR in "Modeling drug combination effects via latent tensor reconstruction"
Wang, T. (Creator), Szedmak, S. (Creator), Wang, H. (Creator), Aittokallio, T. (Creator), Pahikkala, T. (Creator), Cichonska, A. (Creator) & Rousu, J. (Creator), Zenodo, 2021
DOI: 10.5281/zenodo.4625083, https://zenodo.org/record/4625084
Dataset
-
CamOptimus
Cankorur-Cetinkaya, A. (Contributor), Dias, J. M. L. (Contributor), Kludas, J. (Creator), Slater, N. K. H. (Contributor), Rousu, J. (Creator), Oliver, S. G. (Contributor) & Dikicioglu, D. (Contributor), Apollo - University of Cambridge Repository , 1 Jan 2016
DOI: 10.17863/cam.10257, https://www.repository.cam.ac.uk/handle/1810/265930
Dataset
-
aalto-ics-kepaco/msms_rt_score_integration: Relase for the Bioinformatics publication
Bach, E. (Creator), Zenodo, 2020
DOI: 10.5281/zenodo.4306269, https://doi.org/10.5281/zenodo.4306270
Dataset: Software or code