How to add substance


It's possible to upload a structure (EICs will be created automatically) either to individual injections or to many injections at a time in a Batch. Possible options:

  • Add a single structure using SMILES, InChI, Molecular Formula (MF)
  • SDF/MOL (both V2000 and V3000) with 1 or more structures:
    • name field (optional) will be used for the alias of the structure
    • injection field (optional, Batch level) determines which injections receive the structure
  • Excel (you can copy-paste the cells instead of uploading a file)
    • 1st column: structure or MF
    • 2nd column (optional): alias for the structure
    • 3d column (optional, Batch level): names of injections to receive respective structures
  • CSV with the delimiters ; or \t (tabs). Note, that commas are not supported because they can be part of InChI.

You can either upload/drag'n'drop files or just copy-paste their content directly into Peaksel forms. See demos below.

Video tutorial