UV chemometrics quantify two COVID-era drugs at once
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.
Source
Four chemometric models enhanced by Latin hypercube sampling design for quantification of anti-COVID drugs: sustainability profiling through multiple greenness, carbon footprint, blueness, and whiteness metrics
What they did
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.
What they found
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.
The limits
What it doesn't show
It quantifies two APIs in tablets, not metabolites in plasma, and green scores are metric-based rather than a full process LCA.
Key terms
- GA-PLS
- Genetic-algorithm wavelength selection plus partial least squares.
- Latin hypercube sampling (LHS)
- Space-filling design used to build an unbiased validation set.
- MLK / LCZ
- Montelukast and levocetirizine, the two analytes.
- RMSEP
- Root-mean-square error of prediction on the validation set.
- White analytical chemistry
- Scoring methods on greenness, performance and practicality together.
Flashcards
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Quiz yourself
The two analytes are:
Common questions
Which model performed best?
GA-PLS.
Spectral window?
210–400 nm (191 points).
GA-PLS LODs?
0.0813 and 0.2273 μg mL−1.
Why LHS?
Unbiased coverage of the concentration space with fewer validation samples.
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