Infrared spectroscopy in clinical chemistry, using chemometric calibration techniques
Contents
Scope of the thesis 1
Introduction 3
1. Patho-physiology 4
1.1. Steatorrhea 4
1.2. Urolithiasis 8
2. Analytical methods: 14
2.1. Reference methods: 14
2.1.1. Fecal fat analysis: 14
2.1.1.1. Van de Kamer method 14
2.1.1.2. Gas chromatography 17
2.1.2. Urinary calculus analysis: 21
2.1.2.1. Wet and dry chemical analysis 21
2.1.2.2. X-ray diffraction 24
2.2. Infrared spectroscopy and sample handling techniques 27
3. Chemometrics 39
3.1. General 39
3.2. Multivariate calibration methods 42
3.2.1. PLS regression 42
3.2.2. Neural networks 56
3.3. Spectral library search 69
4. Future trends (state of the art) 73
References 79
Part I. The analysis of fecal fat 89
Chapter 1 New method for fecal fat determination by midinfrared
spectroscopy, using a transmission cell: an
improvement in standardization.
Ann Clin Biochem 2000;37:343-349.
91
Chapter 2 An enhanced time-saving extraction procedure for the
analysis of fecal fat by means of Fourier Transform
Infrared spectroscopy.
Clin Chem 2000;46(7):1019-1020.
101
Chapter 3 A new NIR spectroscopic method for the
determination of fecal fat.
Ann Clin Biochem 2001;38:256-263.
105
Part II. Urinary calculus analysis 117
Chapter 4 Partial Least-Squares regression for routine analysis
of urinary calculus composition with Fourier
Transform Infrared analysis.
Clin Chem 1993;39(6):948-954.
119
Chapter 5 Artificial neural network predictions of urinary
calculus compositions analyzed with infrared
spectroscopy.
Clin Chem 1994 ;40(9):1692-1697.
133
Chapter 6 Infrared analysis of urinary calculi by a single
reflection accessory and a neural network
interpretation algorithm.
Clin Chem 2001;47(7):1287-1296.
145
Chapter 7 Neuranet: The computer application for analyzing IR
spectra of urinary calculi using an artificial neural
network and library search.
163
Summary 193
Samenvatting 199
Dankwoord 205

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