Analyze Your Data


Compare Your Data to Public Data via Multivariate Analysis

Projection of your data onto a precalculated principal components analysis score plot of public data

GNPS is used to annotate the chemicals in your data via spectral library matching (default parameters), the user provides the task ID, and the results are projected onto a precalculated principal components analysis score plot of public data.

Co-analyze Your Data with Public Data at GNPS

Select files using sample information and assemble public data in groups as desired using the file selector from 37741 files. Launching an analysis loads the files from MassIVE at which point users can add their own data. The following co-analyses can be launched:

  • Molecular Networking at GNPS
  • Library Search at GNPS
  • Chemical Enrichment Analysis


Analyze Public Data


Explore Multivariate Analysis of Public Data

Explore precalculated principal components analysis score plot of public data

GNPS was used to annotate the chemicals in the public data via spectral library matching (default parameters). Precalculated principal components analysis score plots based on the chemicals annotated in public data are avaliable to explore.

Explore Chemical Annotations and Associated Sample Information in all Public Data

Precalculated using public data and default GNPS parameters

13217 total unique chemicals were annotated in all files across ReDU. This encompasses 2159653 MS2 identifications were annotated via GNPS library matching (default parameters) in all samples with repeated identifications per file removed. This options provides the ability to see how many times a chemical annotation was observed, the files in which in which it was observed, and a link to the sample information associated with the chemical annotation.

Re-analyze Public Data at GNPS

Select files using sample information and assemble public data in groups as desired using the file selector from 37741 files. The following re-analyses can be launched:

  • Molecular Networking at GNPS
  • Library Search at GNPS
  • Chemical Enrichment Analysis
  • Sample Information Analysis

Launching an analysis from the file selector loads the files from MassIVE and automatically starts GNPS Molecular Networking or GNPS Library Search using default parameters. Chemical Enrichment Analysis is performed by placing files into one or more groups in the file selector, which then subsets pre-calculated information including how many files each chemical annotation was observed based on the files in the selected groups. Sample Information Enrichment Analysis subsets pre-calculated information based on the files selected (groups are not supported), providing the ability to explore the association between chemical annotations and the sample information.