Supported File Types
File support depends on whether you are using the base install or optional extras.
Base Install
These formats are handled without SpectroChemPy:
| Extension | Typical Use | Notes |
|---|---|---|
.csv |
tabular spectra or feature matrices | Best default for known data. Keep sample IDs and target columns explicit. |
.jdx, .dx |
JCAMP-DX spectra | Open spectroscopy interchange format. |
.npy, .npz |
NumPy arrays or SpectraSherpa synthetic datasets | .npz is also used for first-party synthetic datasets. |
.mat |
MATLAB-style matrices | Supported for matrix-style imports; confirm axis and target metadata after loading. |
Optional SpectroChemPy Extra
Install with:
pip install "spectra-sherpa[scp]"
This enables SpectroChemPy-backed readers and nodes. The current package supports spectrochempy >=0.8.1,<0.9.0 on Python >=3.11,<3.15; the current lockfile pins SpectroChemPy 0.8.1. It is the path to use for many vendor and spectroscopy-native files.
| Extension | Typical Source | Notes |
|---|---|---|
.spa, .spg, .srs |
Thermo OMNIC / OMNICxi spectra, groups, and legacy time series | Use exported spectra or legacy time-series files. |
.spc |
Galactic SPC and related spectroscopy files | Requires spectra-sherpa[scp]. |
.wdf |
Renishaw WiRE Raman files | Requires spectra-sherpa[scp]. |
.opus |
Bruker OPUS files | Requires spectra-sherpa[scp]. |
.txt, .dat |
vendor text handled by SpectroChemPy | Requires spectra-sherpa[scp]. |
Some newer vendor containers are not directly readable today. Thermo OMNIC Paradigm / OMNICxi container files such as .srsx, .session, .map, and .mapx should be exported to readable spectra such as .spa, .spg, or legacy .srs before upload.
The UI should disclose when a selected format requires spectra-sherpa[scp]. If a base install cannot read a selected file, the expected message is to install the optional extra rather than silently failing later in a workflow.
Optional HITRAN/HAPI Extra
Install with:
pip install "spectra-sherpa[hitran]"
This enables HITRAN/HAPI synthesis support. The current package supports hitran-api >=1.3.0.0,<2 and hitran-api2 >=0.2.2,<1. See the official HITRAN HAPI page and HAPI manual for upstream API details.
Practical Guidance
For a first demo, prefer CSV or JCAMP-DX when possible. For Thermo/Nicolet or Raman instrument files, install the SpectroChemPy extra and validate with a small representative file set before importing a large calibration library.
After import, check the Files, Metadata, and Data Matrix panels to confirm the file names, extensions, sample count, spectral axis, and target values.