Explore the Atlas

What the Atlas holds

• Molecule

  Variants and clusters of one structure, named by its InChIKeyA 27-character code computed from a molecule's structure. Its first 14 characters describe how the atoms are connected, so molecules that differ only in 3D shape share them.

• Spectral cluster

  Members, datasets and files of one spectral clusterA group of MS/MS spectra with similar fragmentation patterns. Its members can differ in ion or molecule, so sharing a cluster does not show that every spectrum is the same molecule., named by number

• Spectrum

  Peaks of one cluster member, addressed by Atlas spectrum IDThe address of one spectrum in the Atlas: its spectral cluster number, a slash and its member number, such as 1002/0.

• Dataset

  Description and spectra of one MassIVEA public repository of mass spectrometry data run by the University of California San Diego. Researchers deposit the files of a dataset there, and the repository gives the dataset an accession. dataset, named by accessionThe ID a repository gives a deposited dataset. A MassIVE accession is MSV followed by nine digits, such as MSV000084321.

• Source file

  Clusters holding spectra from one data file, named by its USIUniversal Spectrum Identifier. A text address that names one spectrum or file in a public repository, such as mzspec:MSV000084321:sample.mzML:scan:42.

• Organism

  Files and clusters from one species, named by NCBI taxonomyThe numbered catalog of organisms kept by the US National Center for Biotechnology Information. Each organism has one taxonomy ID, such as 9606 for humans. ID

• Sample record

  ReDUReanalysis of Data User interface. A MassIVE resource that attaches uniform sample metadata, such as organism and sample type, to public MS/MS files. metadata of one sample, named by its file USI