Infrared spectroscopy in clinical chemistry,using chemometric calibration techniques

214 Pages·2001·6.046 MB·English

by  Volmer M.

Infrared spectroscopy in clinical chemistry, using
chemometric calibration techniques
Volmer, M
Infrared spectroscopy in clinical chemistry,
using chemometric calibration techniques

Proefschrift Groningen. – Met Lit. opg. – Met samenvatting in het Nederlands

ISBN 90-367-1485-0
RIJKSUNIVERSITEIT GRONINGEN

Infrared spectroscopy in clinical chemistry, using chemometric
calibration techniques

Proefschrift

ter verkrijging van het doctoraat in de
Medische Wetenschappen
aan de Rijksuniversiteit Groningen
op gezag van de
Rector Magnificus, dr. D.F.J. Bosscher,
in het openbaar te verdedigen op
dinsdag 11 september 2001
om 13.15 uur

door

Marcel Volmer
geboren op 21 oktober 1952
te Emmen
Promotor : Prof. Dr. S. Poppema

Referenten : Dr. I.P. Kema
Dr. B.G. Wolthers

Beoordelingscommissie : Prof. Dr. F.A.J. Muskiet
Prof. Dr. A.K. Smilde
Prof. Dr. J.L. Willems
Paranimfen: Eddie Ligeon
Jikkemien Volmer

Maar hoe het ook zij, zo al met al
mag een ieder tevreden wezen:
we hebben de schrijver gezien in de hal,
in de zaal, in de aula en overal …
Nu hoeven we ’t niet meer te lezen.

naar A.M.G. Schmidt
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 mid- 91
infrared spectroscopy, using a transmission cell: an
improvement in standardization.
Ann Clin Biochem 2000;37:343-349.
Chapter 2 An enhanced time-saving extraction procedure for the 101
analysis of fecal fat by means of Fourier Transform
Infrared spectroscopy.
Clin Chem 2000;46(7):1019-1020.
Chapter 3 A new NIR spectroscopic method for the 105
determination of fecal fat.
Ann Clin Biochem 2001;38:256-263.

Part II. Urinary calculus analysis 117
Chapter 4 Partial Least-Squares regression for routine analysis 119
of urinary calculus composition with Fourier
Transform Infrared analysis.
Clin Chem 1993;39(6):948-954.
Chapter 5 Artificial neural network predictions of urinary 133
calculus compositions analyzed with infrared
spectroscopy.
Clin Chem 1994 ;40(9):1692-1697.
Chapter 6 Infrared analysis of urinary calculi by a single 145
reflection accessory and a neural network
interpretation algorithm.
Clin Chem 2001;47(7):1287-1296.
Chapter 7 Neuranet: The computer application for analyzing IR 163
spectra of urinary calculi using an artificial neural
network and library search.

Summary 193
Samenvatting 199
Dankwoord 205

Scope of the thesis
Scope of the thesis

The aim of our studies was to further develop the assays of fecal fat and urinary calculi.
The development consisted of the investigation of the applicability of new infrared
spectroscopic methods for routine use in the clinical laboratory. Because most of these
assays made use of authentic sample material, quantification of the analyte concentrations
was often hampered, because of the complex sample matrices. Therefore, we also
investigated the application of chemometrical methods for quantification of the analyte
concentrations from the spectral results. We applied artificial neural networks and partial
least-squares regression analysis for both calibration and prediction of the outcome of both
kinds of assays. Furthermore, we gave some information about the pathophysiology
background of our studies.

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