Assessment of computational approaches in the prediction of spectrogram and chromatogram behaviours of analytes in pharmaceutical analysis: assessment review

Future Journal of Pharmaceutical Sciences

Table 5 Comparative data of UV–visible spectral data: predicted versus experimental

Compound	UV–visible absorption (wavelength)					References
Compound	Solvent	Exp. (nm)	Pred. (nm)	Dev.	%Error	References
Caffeine	Methanol	272	258.72	13.28	4.88	[204]
Malic acid	Water	210	213.51	− 3.51	− 1.67	[213, 214]
Primidone	Methanol	258	249.18	8.82	3.42	[214]
Acetaminophen	Water	254	249.85	4.15	1.63	[215]
Benzocaine	Methanol	292	275.65	16.35	5.60	[216]
Pyrrole	Water	210	185.36	24.64	11.73	[217]
Anthracene	water	355	323.37	31.63	8.91	[218]
Metformin	Water	236	241.35	− 5.35	− 2.27	[219]
Chlorobutanol	Water	210	201.6	8.4	4.00	[220]
Acetic acid	Methanol	208	169.12	38.88	18.69	[221]
Aniline	Methanol	234.5	222.52	11.98	5.11	[221]
Coumarin	Methanol	274.5	273.66	0.84	0.31	[221]
Allopurinol	Methanol	252	243.91	8.09	3.21	[221]
Methyl paraben	Methanol	258	255.06	2.94	1.14	[221]
Formaldehyde	Methanol	155.5	152.49	3.01	1.94	[221]