Additional Data from: Machine Learning for Enhanced Identification in RPLC/HRMS Non-Targeted Workflows
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https://zenodo.org/record/14752891
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资源简介：
§ Additional file 1
A spreadsheet with a list of compounds used to train the pre-trained model, the molecular fingerprint-to-retention time index (MF-to-RTI) model.
§ Additional file 2
A spreadsheet with a list of pre-selected cumulative neutral loss (CNL) masses-of-interest and their corresponding quantities.
§ Additional file 3
A spreadsheet with a list of compounds and their corresponding quantities of tandem mass spectra used for training the cumulative neutral loss-to-retention time index (CNL-to-RTI) model.
§ Additional file 4
A spreadsheet with a list of true RTI values of compound calibrants used in Model 1’s training and testing with publicly available MS/MS spectra, accompanying the predicted values from Models 1 and 2, and the RTI error from their true values.
创建时间：
2025-01-29
