How to add substance
Excel, CSV, SDF/MOL, SMILES, InChI, MF
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:
namefield (optional) will be used for the alias of the structure
injectionfield (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
\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.