Interference-free calibration with first-order instrumental data and multivariate curve resolution: when and why?
- Chiappini, Fabricio Alejandro
- Gutierrez, Fabiana Andrea
- Goicoechea, Hector Casimiro
- Olivieri, Alejandro Cesar
DOIAbstract
The possibility of building an interference-free calibration with first-order instrumental data with multivariate curve resolution-alternating least-squares (MCR-ALS) has been a recent topic of interest. When the protocols were successful, MCR-ALS proved to be suitable for the extraction of chemically meaningful information from first-order calibration datasets, even in the presence of unexpected species, i.e., constituents present in the test samples but absent in the calibration set. This may represent an interesting advantage over classical first-order models, e.g. partial least-squares regression (PLS). However, the predictive capacity of MCR-ALS models can be severely affected by rotational ambiguity (RA), which is usually present in f...
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