Chemometrics

Lavine, Barry K.

doi:10.1021/a1000016x

Cited by 108 publications

(47 citation statements)

References 83 publications

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“…Although a number of sophisticated classification methods exist, some allowing estimates of the probability of class membership and the possibility of dual group membership (Frank & Friedman, 1989;Frank & Lanteri, 1989;Lavine, 2000a), a simple implementation of discriminant analysis (DA) is applied here, based upon partial least-squares regression (PLS), a multivariate regression technique widely used in the chemical sciences (Kemsley, 1996;Lavine, 2000b;Wold & Josephson, 2000). In PLS, a set of descriptor variables, X , is related to a set of response variables, Y , using a series of least-squares fitting steps.…”

Section: Classification Using Pls-damentioning

confidence: 99%

Quantitative analysis and classification of AFM images of human hair

Gurden

Monteiro

Longo

et al. 2004

Journal of Microscopy

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SummaryThe surface topography of human hair, as defined by the outer layer of cellular sheets, termed cuticles, largely determines the cosmetic properties of the hair. The condition of the cuticles is of great cosmetic importance, but also has the potential to aid diagnosis in the medical and forensic sciences. Atomic force microscopy (AFM) has been demonstrated to offer unique advantages for analysis of the hair surface, mainly due to the high image resolution and the ease of sample preparation. This article presents an algorithm for the automatic analysis of AFM images of human hair. The cuticular structure is characterized using a series of descriptors, such as step height, tilt angle and cuticle density, allowing quantitative analysis and comparison of different images. The usefulness of this approach is demonstrated by a classification study. Thirty-eight AFM images were measured, consisting of hair samples from (a) untreated and bleached hair samples, and (b) the root and distal ends of the hair fibre. The multivariate classification technique partial least squares discriminant analysis is used to test the ability of the algorithm to characterize the images according to the properties of the hair samples. Most of the images (86%) were found to be classified correctly.

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Section: Classification Using Pls-damentioning

confidence: 99%

Quantitative analysis and classification of AFM images of human hair

Gurden

Monteiro

Longo

et al. 2004

Journal of Microscopy

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“…Recently, multivariate calibration methods appear to be the proper techniques that show the best performance for complex mixture resolution (Vigneau et al, 1997;Massart et al, 1998;Lavine 2000;Haaland et al, 2000;Fearn, 2001;Brereton, 2003;Geladi, 2003;Ragno et al, 2004 One major use of PCR lies in overcoming the multicollinearity problem which arises when two or more of the explanatory variables are close to being collinear. PCR can aptly deal with such situations by excluding some of the lowvariance principal components in the regression step.…”

Section: Introductionmentioning

confidence: 99%

Simultaneous determination of furosemide and spironolactone in pharmaceutical formulations by spectrophotometric method using principal component regression

Israt

Uddin

Jahan

et al. 2016

Bangladesh J. Sci. Ind. Res.

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The combination of furosemide (furo) and spironolactone (spiro) is very effective in the treatment of heart failure. In that case, maintaining good quality of these drugs in commercial tablets is must. Therefore, a simple, economical, precise and accurate method, i.e; chemometric assisted UV spectroscopy, for simultaneous determination of furosemide and spironolactone in combined dosage form has been developed. In this study, principal component regression (PCR) has been reported for this purpose. A calibration set of 36 mixture solutions containing furosemide and spironolactone in methanol in the concentration range of 2.0-12.0 µg/ml and 5.0-30.0 µg/ml respectively has been prepared by means of an orthogonal experimental design. The absorbance data for the concentration set have been obtained by direct measurement in UV spectrophotometer at 101 wavelength points in the spectral region of 200-300 nm for the zero order spectra. The chemometric technique is also successfully applied to available pharmaceutical formulations, tablets, with no interference from excipients. The analytical performances of principal component regression are characterized by relative prediction errors and recoveries (%). The good recoveries obtained in this case proved that the proposed chemometric technique could be applied efficiently in the quality control of the studied drugs simultaneously in their mixture as well as in the commercial dosage form with satisfactory precision and accuracy as alternative analysis tools.

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“…11 In recent years, multivariate chemometric methods seem to be the techniques showing a best performance in terms of complex mixture solution. [12][13][14][15] The same methods and their algorithms have been applied to the simultaneous spectrophotometric determination of drugs in the pharmaceutical formulations containing two or more compounds with overlapping spectra. The most adopted multivariate methods in pharmaceutical analysis are principal component regression (PCR) and partial least-squares regression (PLS), whose theory has allowed to establish a relation between matrices of chemical data.…”

Section: Introductionmentioning

confidence: 99%

Spectrophotometric Simultaneous Determination of Caffeine and Paracetamol in Commercial Pharmaceutical by Principal Component Regression, Partial Least Squares and Artificial Neural Networks Chemometric Methods

Aktaş

Kitiş

2014

Croat. Chem. Acta

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Abstract. Three multivariate calibration-prediction techniques, principal component regression (PCR), partial least squares (PLS) and artificial neural networks (ANN) were applied to the spectrometric multicomponent analysis of the drug containing paracetamol (PCT) and caffeine (CAF) without any separation step. The selection of variables was studied. A series of synthetic solution containing different concentrations of PCT and CAF were used to check the prediction ability of the PCR, PLS and ANN. The results obtained in this investigation strongly encourage us to apply these techniques for a routine analysis and quality control of the drug.(doi: 10.5562/cca2214)

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Chemometrics

Cited by 108 publications

References 83 publications

Quantitative analysis and classification of AFM images of human hair

Quantitative analysis and classification of AFM images of human hair

Simultaneous determination of furosemide and spironolactone in pharmaceutical formulations by spectrophotometric method using principal component regression

Spectrophotometric Simultaneous Determination of Caffeine and Paracetamol in Commercial Pharmaceutical by Principal Component Regression, Partial Least Squares and Artificial Neural Networks Chemometric Methods

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