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Reference Libraries and Synthesis

SpectraSherpa includes reference and synthesis workflows for infrared-oriented analysis.

NIST Library

The NIST Library workflow is for finding and comparing reference spectra. It is useful when you want to inspect possible identities, compare a sample to known compounds, or build a small library comparison workflow.

NIST Quantitative IR Synthesis

NIST Quantitative IR synthesis uses quantitative infrared reference records to generate synthetic FTIR datasets with known concentration profiles. This is useful for testing MCR-ALS, PLS, and library-comparison behavior under controlled conditions.

HITRAN/HAPI Synthesis

HITRAN/HAPI synthesis requires:

  • spectra-sherpa[hitran]
  • a HITRAN API key
  • network egress enabled

Use narrow wavenumber ranges first. Wide line-by-line simulations can be slow.

Citation

NIST and HITRAN data are third-party scientific resources. Cite them when generated or downloaded spectra are used in reports, validation records, or publications.