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 2 List of chemometric methods used in analytical techniques

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

Analytical technique	Chemometrics method	References
UV–visible spectroscopy	PCR—principal component regression	[163, 164]
	TLRC—trilinear regression calibration	[164]
	MLRC—multi-linear regression calibration	[164]
	PLSR—partial least square regression	[165]
	ILS—inverse least square	[166]
LC-NMR	PCA—principal component analysis	[167]
	OPA—orthogonal projection analysis	[168]
	EFA—evolving factor analysis	[168]
	MCR-ALS—multivariate curve resolution by alternating the least squares approach	[168] [168]
	SFA—sub-window factor analysis	[168]
LC–MS	MCR-ALS—multivariate curve resolution by alternating the least squares approach	[169, 170]
LC–MS	PARAFAC—parallel factor analysis	[171]
GC–MS	PCA—principal component analysis	[172]
GC–MS	GRAM—generalized rank annihilation	[173]
FT-IR	PLS-DA—partial least square discriminate analysis	[174]
FT-IR	PCA—principal component analysis	[175]
HPLC	PCA—principal component analysis	[176]
	GRAM—generalized rank annihilation	[177]
	PARAFAC—parallel factor analysis	[177]
	HCA—hierarchical cluster analysis	[178]
	SIMCA—soft independent modelling of class analogy	[179]
	RAFA—rank annihilation factor analysis	[180]
UPLC	PCR—principal component regression	[181]
UPLC	HCA—hierarchical cluster analysis	[181]
Raman spectroscopy	PCA—principal component analysis	[182]
Raman spectroscopy	SIMCA—soft independent modelling of class analogy	[182]
NIR (near-infrared)	PLS—partial least square	[183]
	PCA—principal component analysis	[183]
	SIMCA—soft independent modelling of class analogy	[184]
Spectrofluorometry	PLS—partial least square PARAFAC—parallel factor analysis	[185]

LC–NMR Liquid chromatography nuclear magnetic resonance, LC–MS Liquid chromatography–mass spectrometry, GC–MS Gas chromatography–mass spectrometry, FT-IR Fourier transform infrared, HPLC High-performance liquid chromatography, UPLC Ultra-performance liquid chromatography

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