Added by Mingxun Wang, last edited by Mingxun Wang on Nov 20, 2014  (view change)

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Spectral Library Curation

Spectral Library Quality Classes

Please visit Spectral Library Quality Levels for a detailed description of library qualities levels. Below is a summary.

Spectral Library Browsing

To view the contents of spectral libraries go to here. There are several libraries available to users to search. Additionally, users can view/download certain releases of a certain library, as well as view the most current up to date version.

Each library is provided a link to browse and a description. Additionally, the releases for each library provide a snapshot in time of the library state and allows users to download that particular snapshot.

To browse each specific library users can click the appropriate link. The user curated spectral library is available here.

Users will be presented with a list of all spectra in the library. Each line represents a different entry in the library and displays the most recent annotation for that particular spectrum.

Users are able to download the update to date version of each particular library by clicking the download icon next to the library header.

Viewing Individual Spectrum

Users can click on the View link to inspect a particular library spectrum. Users will be presented with a spectrum page that includes at the top an interactive spectrum viewer as well as the most recent spectrum information like this:

Header Description
SpectrumID
Unique Spectrum Identifier
Compound Name Compound Common Name
PI  
Data Collector  
Pubmed  
Original Submitter User submitting original spectrum
Most Recent Revisor Most recent user providing updated annotation
Smiles Smiles Structure of the Compound
Structure Drawing of the Structure if structure is submitted
Precursor MZ  
Charge  
Ion Source  
Instrument  
Ion Mode  
Update Annotation Offer a revision to the Annotation

Spectrum Annotation History

Revision history of the spectrum. Sorted in reverse chronological order, with most recent revisions first. To comment on a specific revision of the annotations, users can click the comment button for each annotation row. To view comments on each annotation, users can click the double down arrow at the left of the row.

Compound Dataset Occurrences

With continuous ID, GNPS searches all datasets against the libraries. Here it is reported the datasets where the compound representing this library spectrum occurs. Users can click on “View Compound Matches” to investigate the spectrum matches in the Dataset data.

Spectrum ID Ratings

With users able to rate the accuracy of identifications in continuous ID, on a per spectrum basis they are summarized here. All spectrum spectrum matches for the given library spectrum are presented with the average rating displayed for each particular match. To view the detailed ratings for a given match, users can click on the double down arrow on the left of the row to see what rating each user gave for the match.

Other Compound Spectra in Library

Other spectra might appear in the library with the same compound name, but yet differ by instrument, adduct, etc. These are displayed here. Users can click on the spectrum ID to view them.

Correcting Library Spectrum Annotations

In the event that annotations are incorrect, users have the option to correct/update annotations of the library spectra. On each library spectrum page there is an update button to update the annotation:

This brings users so an input form with all the previous annotation information pre-populated. Users simply need to update the fields that need correction and submit to update the annotation.