Kruvelab
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retention_time_predictions
retention_time_predictions PublicPredicting retention times for RP, HILIC, and mixed mode
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Ionization_Efficiency_Collection
Ionization_Efficiency_Collection PublicCollection of ionization efficiency values from the literature together with the unification of the values a up- and downloading options.
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ionization_efficiency_without_structure
ionization_efficiency_without_structure PublicA model to evaluate the LC/ESI/HRMS response of compounds from their structure and use of this model for quantification in non-targeted analysis.
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Repositories
- in-silico-MS2-evaluation-for-tox-pred Public
Assessing the ability of in silico MS2 spectra to improve toxicity predictions for unknown substances in nontarget screening
kruvelab/in-silico-MS2-evaluation-for-tox-pred’s past year of commit activity - CCS-conformal-predictive-distributions Public
Quantify the uncertainty in machine-learning modeling of collision cross-sections for candidate structure prioritization in non-target screening.
kruvelab/CCS-conformal-predictive-distributions’s past year of commit activity - MS2Quant Public
kruvelab/MS2Quant’s past year of commit activity - MS2Tox Public
MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS
kruvelab/MS2Tox’s past year of commit activity - MS2Quant2 Public
MS2Quant2 is a machine learning tool to predict the ionisation efficiency of identified and unidentified chemicals in water by nontarget LC/HRMS
kruvelab/MS2Quant2’s past year of commit activity - LoD_NTS Public
data and code for LoD predictions of chemicals detected in non-targeted screening with LC/HRMS
kruvelab/LoD_NTS’s past year of commit activity - NTS_LC_HRMS Public
kruvelab/NTS_LC_HRMS’s past year of commit activity
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