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

Malarvannan, M.; Kumar, K. Vinod; Reddy, Y. Padmanabha; Nikhil, Pallaprolu; Aishwarya, Dande; Ravichandiran, V.; Ramalingam, P.

doi:10.1186/s43094-023-00537-6

Future Journal of Pharmaceutical Sciences

Table 7 Comparative infrared data of single compound with functional group frequency: predicted vs experimental values

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

Drug	Targeted functional assignments	Frequency range	Published freq (Cm⁻¹)	Predicted freq (Cm⁻¹)	Intensity	Deviation	%Error	References
Lamivudine	Heterocyclic amine, NH stretch	3490–3430	3328.4	3564.43	S	− 236.03	− 7.09	[229, 230]
	Primary alcohol, OH stretch	3645–3630	2999	3607.1	S	− 608.1	− 20.28
	C–NH₂, Aromatic primary amine, NH stretch	3510–3460	3448	3556.55	S	− 108.55	− 3.15
	C=O amide	1725–1700	1767	1738.05	S	28.95	1.64
	C=C stretch	1680–1620	1651	1653.5	S	− 2.5	− 0.15
	Tertiary amine, CN stretch Aromatic amino	1210–1150	1181.6	1183.21	S	− 1.61	− 0.14
	C–H stretch (aromatic)	3130–3070	3328.4	3556.55	W	− 228.15	− 6.85
	Aryl thioethers, C–S stretch	715–670	725.17	714.51	S	10.66	1.47
	C–O–C, C–O stretch, cyclic ether	1140–1070	1088.8	1099.8	S	− 11	− 1.01
	C–OH Stretch	1200–1020	1223.1	1144.24	S	78.86	6.45
	CH3 Stretch, C–H stretch (methyl asym./sym. Stretch)	2970–2950/2880–2860	2854	3546.32	S	− 692.32	− 24.26
Zidovudine	Heterocyclic amine, NH stretch	3490–3430	3462.9	3557.08	S	− 94.18	− 2.72	[228, 231]
	Primary alcohol, OH stretch	3645–3630	3462.9	3561.75	S	− 98.85	− 2.85
	C=O amide	1725–1700	1685.8	1695.08	S	− 9.28	− 0.55
	C–O–C, C–O stretch, cyclic ether	1140–1070	1090.3	1093.72	S	− 3.42	− 0.31
	Open-chain azo (–N=N–)	1630–1575	2083.3	2098.49	S	− 15.19	− 0.73
	C=C stretch	1680–1620	1685	1654.46	W	30.54	1.81
	Tertiary amine, CN stretch Aromatic amino	1210–1150	1280.7	1268.1	S	12.6	0.98
	C–H stretch (aromatic)	3130–3070	3160.7	3557.08	W	− 396.38	− 12.54
	Aromatic secondary amine, NH stretch	3450	3462	3561.75	S	− 99.75	− 2.88
	CH3 Stretch, asym./sym. bend	1470–1430/1380–1370	1466.7	1461.2	M	5.5	0.37
	CH3 Stretch, C–H stretch (methyl asym./sym. Stretch)	2970–2950/2880–2860	2814.4	2282.89	S	531.51	18.89
	C–OH Stretch	1200–1020	1090.3	1069.58	S	20.72	1.90

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