Spectroscopy
UV chemometrics quantify two COVID-era drugs at once
Open access · cc by · source: Europe PMC
CLS, PCR, PLS and GA-PLS models resolve overlapping UV spectra of montelukast and levocetirizine, with GA-PLS best (R2 > 0.99) and Latin-hypercube validation plus greenness scores versus HPLC.
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UV chemometrics quantify two COVID-era drugs at once
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GA-PLS RMSEP was 0.1872 and 0.1779 for the two drugs.
Additionally, it demonstrated the lowest RMSEP of just 0.1872 and 0.1779 for the two drugs, along with the lowest relative RRMSEP of 0.7516% and 0.6585%, highlighting top-tier generalization ability to new samples.
The working spectral matrix was 210–400 nm at 1 nm resolution (191 data points).
Spectral regions below 210 nm and above 400 nm were discarded due to noise and lack of signals, respectively, yielding the working spectral data matrix of 210–400 nm at 1 nm resolution (191 data points).
Key findings
GA-PLS had R2 0.9932/0.9901, RMSEP 0.1872/0.1779, LOD 0.0813 and 0.2273 μg mL−1, recoveries 99.72–100.86%. Working window is 191 wavelengths. The UV method is positioned as a greener alternative to HPLC.
Methodology
Authors recorded 210–400 nm spectra of MLK/LCZ mixtures, built four chemometric calibrations on a 25-sample Brereton design, validated with LHS, and scored NEMI/GAPI/AGREE/BAGI/RGB12 sustainability.
Limitations
It quantifies two APIs in tablets, not metabolites in plasma, and green scores are metric-based rather than a full process LCA.
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