Development and validation of chemometric-assisted spectrophotometric models for efficient quantitation of a binary mixture of supportive treatments in COVID-19 in the presence of its toxic impurities: a comparative study for eco-friendly assessment

Table 3 Performance parameters of the calibration and validation sets calculated for each proposed model; PLS and PCR (a) ANN and MCR-ALS (b)

(a) Performance parameters of the calibration and validation sets using PLS and PCR models
Validation parameters	PLS						PCR
Validation parameters	PAR	HYO	PNP	PCA	TRO	PAP	PAR	HYO	PNP	PCA	TRO	PAP
Linearity^a	4.00–8.00	16.00–24.00	1.00–5.00	0.40–0.80	4.00–12.00	2.00–6.00	4.00–8.00	16.00–24.00	1.00–5.00	0.40–0.80	4.00–12.00	2.00–6.00
Correlation coefficient (r)^a	0.9997	0.9995	0.9993	0.9993	0.9994	0.9995	0.9991	0.9991	0.9992	0.9996	0.9995	0.9993
Slope^a	0.99336	0.99835	0.9711	0.97476	0.91544	1.0121	0.97322	0.9758	0.988	1.022	0.9404	0.9901
Intercept^a	− 0.04762	− 0.02744	0.1031	0.001836	0.51118	− 0.06784	0.05264	0.4888	0.0542	− 0.02744	0.391	0.01216
RMSEC^b	0.05	0.05	0.03	0.01	0.16	0.02	0.06	0.07	0.03	0.01	0.11	0.01
RMSEP^c	0.07	0.07	0.05	0.01	0.24	0.04	0.10	0.10	0.04	0.04	0.23	0.07
LOD^d	0.28	1.10	0.22	0.04	0.55	0.24	0.47	1.58	0.24	0.03	0.46	0.28
LOQ^d	0.84	3.30	0.66	0.12	1.65	0.72	1.41	4.74	0.72	0.09	1.38	0.84

(b) Performance parameters of the calibration and validation sets using ANN and MCR-ALS models
Validation parameters	ANN						MCR-ALS
Validation parameters	PAR	HYO	PNP	PCA	TRO	PAP	PAR	HYO	PNP	PCA	TRO	PAP
Linearity^a	4.00–8.00	16.00–24.00	1.00–5.00	0.40–0.80	4.00–12.00	2.00–6.00	4.00–8.00	16.00–24.00	1.00–5.00	0.40–0.80	4.00–12.00	2.00–6.00
Correlation coefficient (r)^a	0.9993	0.9997	0.9998	0.9994	0.9998	0.9995	0.9998	0.9991	0.9992	0.9994	0.9998	0.9993
Slope^a	0.9935	0.9608	0.9868	1.019	0.9749	0.9871	0.997	1.0008	0.993	1.028	0.9749	0.9871
Intercept^a	− 0.0522	0.6488	0.0292	− 0.023	0.1146	0.034	− 0.0318	− 0.0512	− 0.019	− 0.0322	0.1146	0.008
RMSEC^b	0.05	0.09	0.01	0.02	0.06	0.02	0.03	0.06	0.03	0.01	0.02	0.03
RMSEP^c	0.08	0.14	0.02	0.01	0.09	0.03	0.04	0.09	0.05	0.10	0.09	0.05
LOD^d	0.42	0.82	0.10	0.03	0.30	0.24	0.23	1.55	0.24	0.04	0.30	0.30
LOQ^d	1.26	2.46	0.30	0.11	0.90	0.72	0.69	4.65	0.72	0.12	0.90	0.90

^aData of the straight line plotted between predicted concentrations of each component versus actual concentrations of the calibration set
^bRoot mean square error of calibration
^cRoot mean square error of prediction
^dLOD and LOQ were calculated from the standard deviation (s) of the response and the slope of the calibration curve (S) according to the following equations: LOD = 3.3(s/S) and LOQ = 10(s/S)

ISSN: 2661-801X