Experiment Summary

• Name: 200421_LDB_NEG_07
• Details: MS2LDA analysis on LDB NEG of 816 compounds using an MGF file annotated with the following : SMILES, InChI, InChIKey, Name (molecule name), Class (according to Huneck&Yoshimra), Adduct, Machine (Agilent, Waters or Thermo) - finding 100 free motifs and no motif sets used - binning of 0.01 Da as ToF spectra are included - with unique identifier
• Users: damien001 (edit), lars001 (edit), kyobinkang (edit),
• Experiment is public.

Experiment options (if run on Ms2lda.org)

• MS2 file: /home/django/ms2ldaviz/ms2ldaviz/media/experiment_1282/200421_Full_LDB_NEG_02_annotatedCorr.mgf
• Peaklist file:
• isolation_window: 0.5
• mz_tol: 5.0
• rt_tol: 10.0
• min_ms1_rt (s): 180.0
• max_ms1_rt (s): 1260.0
• min_ms2_intensity: 100.0
• filter duplicates: False
• min_ms1_intensity: 0.0
• duplicate_filter_mz_tol: 0.5
• duplicate_filter_rt_tol: 16.0
• n_its (if LDA): 1000
• K (if LDA): 100

Fragmentation Spectra Details

The following table lists the fragmentation spectra of molecules in this dataset. Click the links in the Name column for more information on that molecule, including associated Mass2Motifs that explain the features of the spectra.

Mass2Motif Details

The following table lists the Mass2Motifs that have been inferred for this dataset, including their degree (number of associated molecules) and annotations. During the use of Mass2Motifs for structural grouping, annotation, and/or classification, please keep the following in mind.

Extracted Fragment and Loss Features

The following table lists all features extracted from the dataset, that can be explained by any inferred Mass2Motif with probability > 0.05.

All Fragmentation Spectra and Mass2Motifs matching details

The following table lists all matchings of Fragmentation Spectra and Mass2Motifs extracted from the dataset.