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MCR-ALS and Curve Resolution

Multivariate Curve Resolution by Alternating Least Squares estimates component spectra and concentration-like profiles from mixture data.

Use MCR-ALS For

  • evolving mixtures
  • overlapping spectral bands
  • synthetic benchmark recovery
  • reaction or process series where pure spectra are not directly observed

Outputs to Inspect

  • resolved spectra
  • concentration/profile estimates
  • lack of fit
  • R2 or explained reconstruction quality
  • iteration/convergence behavior

Ambiguity

MCR solutions can be scaled, permuted, or locally ambiguous. Interpret recovered profiles with chemical constraints, known references, and residual diagnostics rather than treating a single run as uniquely true.