Add analytes

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.

Excel, CSV, SDF/MOL, SMILES, InChI, MF

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.

Video tutorial