fioRa

fioRa output

To zoom in: select a region with click and drag and double click to confirm. To zoom out: double click within plot but with no region selected.

Annotate above relative intensity of

overlay

neutral losses

chemical structure

fioRa input

[File-Input] Load fioRa input from csv-file

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[Form-Input] Create fioRa input using form (single compound)

SMILES

Precursor_type

Instrument_type

[Textbox] copy/paste fioRa input

Scale ion intensities to max of

as is 1 100 999

Please go to the GitHub page to read documentation on the fioRa package.

Use the fioRa input section from the foldable menu on the left to specify compounds, for which you would like fioRa to predict an MS2 spectrum for. Your options to provide SMILES codes are (i) by uploading a csv file, (ii) by entering a SMILES in a simple form or (iii) by pasting directly to a textbox.

Processing is always started using the respective button below the textbox. Processing is limited to 10 compounds. o process larger numbers, please install fioRa locally and use function run_script().

After the processing is finished the output section is propagated with the results. You may inspect the predicted spectra for each compound or download the result file in msp-format.

fioRa | 0.3.9 | 2026-01-29 | jan.lisec@bam.de | BAM Privacy Policy