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Chromametrics
van Mispelaar, V.
Publication date
2005
Link to publication
Citation for published version (APA):
van Mispelaar, V. (2005). Chromametrics. Universal Press.
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Contents s
11 Introduction 1
1.11 Chromatography and MVA 1 1.22 Aims and scope of this thesis 7
22 A Novel System for Classifying Chromatographic Applications, Exemplifiedd by Comprehensive Two-Dimensional Gas
Chromatog-raphyy and Multivariate Analysis 9
2.11 Introduction 10 2.1.11 Comprehensive two-dimensional gas chromatography 11
2.1.22 Multivariate analysis 11
2.22 Theory 12 2.2.11 Type I: Target-compound analysis 12
2.2.22 Type II: Group-type analysis 13 2.2.33 Type III: Fingerprinting 14
2.33 Results 16 2.3.11 Target-compound analysis (Type I) 16
2.3.22 Group-type analysis (Type II) 19 2.3.33 Fingerprinting (Type III) 21 2.44 Discussion and conclusion 24
33 Quantitative analysis of Target Compounds by Comprehensive
Two-Dimensionall Gas Chromatography 27
3.11 Introduction 27 3.22 Theory 30 3.2.11 Quantification 30 3.2.22 Multivariate analysis 30 3.33 Experimental 36 3.3.11 Instrumentation 36
3.3.22 Data handling and pre-processing 38
3.44 Results 41
3.4.11 Alignment 42 3.4.22 Comparison of quantification methods 44
3.55 Conclusions 49
44 Chemometric tools for group-type analysis using comprehensive
two-dimensionall gas chromatography 51
4.11 Introduction 52 4.22 Theory 54
4.2.11 Comprehensive two-dimensional gas chromatography 54
4.2.22 Baseline correction 59
4.2.33 Splining 61 4.33 Quantification 66
4.3.11 Retention-time shifts 67
4.44 Conclusions 71
55 Reducing retention-time shifts in comprehensive two-dimensional gass chromatography ( G C x G C ) and GCxGC-time-of-flight
mass-spectrometryy using second-order polynomial transformations. 75
5.11 Introduction 76 5.22 Theory 80
5.2.11 Comprehensive two-dimensional gas chromatography 80
5.2.22 Image registration 81
5.2.33 Quantifying similarity of chroma2grams 82
5.33 Experimental 85 5.3.11 GCxGC-FID 85 5.3.22 GCxGC-ToF-MS 87 5.44 Results and discussion 88
5.4.11 Repeatability 88 5.4.22 Transformation profile 90
5.4.33 Retention-time stability 94 5.4.44 Effect of image transformation on MVA 95
5.4.55 GCxGC-ToFMS 99
5.55 Conclusions 101
66 Classification of crude oils with G C x GC 103
6.11 Introduction 104 6.22 Theory 106
6.2.11 GCxGC 106 6.2.22 Data analysis 106 6.33 Experimental 110
6.3.11 Instrument control and data processing I l l
6.3.22 Samples 112 6.44 Results and discussion 112
6.4.11 Pre-processing 113 6.4.22 Multivariate analysis 116 6.55 Conclusions 121 Summaryy 123 Samenvattingg 126 Dankwoordd 129 v v
