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.
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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
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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).
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.
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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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