CHEMOMETRICS ASSISTED UV-SPECTROPHOTOMETRIC ...

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TABLE OF CONTENTS ii Page List of abbreviations... ......................................................................................................iv List of tables......................................................................................................................v List of figures....................................................................................................................vii Abstract.............................................................................................................................ix 1. INTRODUCTION.................................................................................................1 1.1. Chemometrics ........................................................................................................1 1.2. Multivariate analysis..............................................................................................3 1.2.1. Multivariate calibration...................................................................................3 1.2.2. Multivariate Calibration Vs Univariate calibration ........................................4 1.2.3. Multivariate and spectroscopy ........................................................................5 1.3. Multivariate methods .............................................................................................7 1.3.1. Classical least square (CLS) ............................................................................7 1.3.2. Principal component regression(PCR).............................................................8 1.3.3. Partial least squares..........................................................................................9 1.4. Derivative spectropholometry (DS)........................................................................12 1.4.1. Characters of derivative spectrophotometer .....................................................13 1.4.2. Derivative ratio Method....................................................................................15 1.4.3. Multi-component analysis.................................................................................16 1.5. Benzoic acid, salicylic acid and resorcinol..............................................................16 2. OBJECTIVES ........................................................................................................18 2.1. General objectives...................................................................................................18 2.2. Specific objectives ..................................................................................................18 3. EXPERIMENTAL................................................................................................19 3.1. Apparatus ................................................................................................................19 3.2. Chemicals................................................................................................................19 3.3. Pharmaceutical preparations ...................................................................................19 3.4. Procedures...............................................................................................................19 3.4.1. Preparation of standards..................................................................................19
3.4.2. Preparation of samples.................................................................................20 3.4.3 Standard solutions for 1 D, 1 D ratio and multivariate calibration ..................................................................................20 3.4.4. Data processing............................................................................................21 4. RESULTS AND CONCLUSION ....................................................................22 4.1. Preliminary investigation of data structure in chemometric techniques.........................................................................................22 4.2. First derivative method .............................................................................................33 4.2.1. Benzoic acid- salicylic acid Mixture................................................................33 4.2.2. Salicylic acid - resorcinol Mixture...................................................................38 4.3. Derivative ratio method ..........................................................................................42 4.3.1. Benzoic acid & salicylic acid mixture ............................................................43 4.3.2. Salicylic acid & resorcinol mixture ................................................................49 4.4. Classical least square method ...................................................................................54 4.4.1. Calibration step ...............................................................................................54 4.4.2. Testing step ......................................................................................................55 4.4.3. Prediction step..................................................................................................55 4.5. Principal component regression method....................................................................58 4.6. Comparision of the results from the proposal methods with each other and with the official procedures ................................................................61 5. GENERAL CONCLUSION...............................................................................65 6. REFERENCES .......................................................................................................66 iii
Page 1 and 2: ADDIS ABABA UNIVERSITY SCHOOL OF GR
Page 3 and 4: ADDIS ABABA UNIVERSITY SCHOOL OF GR
Page 5: ACKNOWLEDGEMENTS Above all, my pric
Page 9 and 10: LIST OF TABLES Table 1. Spectral an
Page 11 and 12: LIST OF FIGURES Fig.1. How chemomet
Page 13 and 14: ABSTRACT Chemometrics-assisted spec
Page 15 and 16: Chemometric is the chemical discipl
Page 17 and 18: Y = a+bx.................. [2] wher
Page 19 and 20: from large sets of data. Using mult
Page 21 and 22: Solving the equations for the K mat
Page 23 and 24: • Calibrations are generally more
Page 25 and 26: The advent of rapid, in expensive c
Page 27 and 28: The derivative spectra are always m
Page 29 and 30: The method is based on the use of t
Page 31 and 32: 2. OBJECTIVES 2.1. General objectiv
Page 33 and 34: 3.4.2. Preparation of samples A. Wh
Page 35 and 36: drug (see the discussion section).
Page 37 and 38: 3 2.5 2 1.5 1 0.5 0 200 215 230 245
Page 39 and 40: Concentration (µg/ml) Fig.15. The
Page 41 and 42: Fig.20. Box plot for pure resorcino
Page 43 and 44: It is obvious from the figures that
Page 45 and 46: From the calculated degree of overl
Page 47 and 48: Compound λ* (nm) Table 1. Spectral
Page 49 and 50: Table 3. Actual and predicted amoun
Page 51 and 52: Compound λ * (nm) Salicylic acid R
Page 53 and 54: Table 6. Actual and predicted amoun
Page 55 and 56: The ratio spectra thus obtained are
Page 57 and 58:
0.1 0.0 0.0 0.0 -0.0 -0.0 -0.1 -0.1
Page 59 and 60:
Table.8. Actual and predicted amoun
Page 61 and 62:
absorbitivity and concentration eff
Page 63 and 64:
Compound λ * (nm) Salicylic acid 2
Page 65 and 66:
Table 12. Actual and predicted amou
Page 67 and 68:
Dividing by C t, where C t is the t
Page 69 and 70:
Table 13. Actual and predicted amou
Page 71 and 72:
4.5. Principal component regression
Page 73 and 74:
Table 16. Predicted concentrations
Page 75 and 76:
Component analyzed Pure benzoic aci
Page 77 and 78:
Com pone nt anal yzed SP * Table 20
Page 79 and 80:
6. REFERENCES 1. Fifield, F.W. and
Page 81 and 82:
26. Danzer, K., Otto, M. and Currie
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