Search results

• Dataset: "Probabilistic Framework for Integration of Mass Spectrum and Retention Time Information in Small Molecule Identification"

  Bach, E. (Creator), 1 Apr 2020

  DOI: 10.5281/zenodo.4305918

  Dataset

• Result files (ALLDATA): "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data with LC-MS²Struct"

  Bach, E. (Creator), 2022

  DOI: 10.5281/zenodo.6036207

  Dataset

• Dataset: "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data"

  Bach, E. (Creator), 2022

  DOI: 10.5281/zenodo.5854660, https://doi.org/10.1101/2022.02.11.480137

  Dataset

• Metabolite identification dataset: "Magnitude-Preserving Ranking for Structured Outputs" Brouard et al. (2017)

  Bach, E. (Contributor), 2022

  DOI: 10.5281/zenodo.7189944, https://zenodo.org/record/7189944

  Dataset

• aalto-ics-kepaco/msms_rt_score_integration: Relase for the Bioinformatics publication

  Bach, E. (Creator), 2020

  DOI: 10.5281/zenodo.4306269, https://doi.org/10.5281/zenodo.4306270

  Dataset

• Retention Order Support Vector Machine (ROSVM)

  Bach, E. (Creator), 2021

  DOI: 10.5281/zenodo.7029743, https://zenodo.org/record/7029744

  Dataset

• Result files (ONLYSTEREO): "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data"

  Bach, E. (Creator), 2022

  DOI: 10.5281/zenodo.6037628

  Dataset

• aalto-ics-kepaco/lcms2struct_exp: Nature Machine Intelligence

  Bach, E. (Creator), 2022

  DOI: 10.5281/zenodo.7043686, https://zenodo.org/record/7057255

  Dataset

• massbank2db: Build a machine learning ready SQLite database from MassBank.

  Bach, E. (Creator), 2022

  DOI: 10.5281/zenodo.7029737

  Dataset

• aalto-ics-kepaco/msms_rt_ssvm: Final source code for Nature Machine Intelligence

  Bach, E. (Creator), 2022

  DOI: 10.5281/zenodo.7029706, https://zenodo.org/record/7029714

  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), 2021

  DOI: 10.5281/zenodo.3378723, https://zenodo.org/record/5775684

  Dataset

• LC-MS² meta data for each MassBank (MB) subset

  Bach, E. (Contributor), 2022

  DOI: 10.5281/zenodo.7056047, https://zenodo.org/record/7056047

  Dataset