Instruments & Parsers

FTIR spectroscopy

Formats & vendors

.jdx, .dx, .csv, .txt, .dat, .spa from JCAMP-DX, JASCO, Thermo Nicolet OMNIC and PerkinElmer Spectrum.

What you get

  • %Transmittance and absorbance handling
  • Vibrational band detection
  • Functional-group annotations (O-H, C=O, C-H, N-H, Brønsted/Lewis acid sites)

JCAMP-DX run-length (R1/R2) blocks are best-effort; complex multiblock files use the optional jcamp library automatically.

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UV-Vis spectroscopy
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NMR (1H / 13C)
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Go from reading to running

The quickstart tutorial walks the first synthesis, evaluation and prediction on a demo dataset — each step matches a real platform page.