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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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Listt of Figures
1.11 Breakdown of MVA applications into various fields 4
1.22 Chroma2gram of lavender oil 5
1.33 Multidimensional Scaling (MDS) of essential oils 6
2.11 GC separation of a vanilla sample 17 2.22 GCXGC separation of a vanilla sample 18 2.33 Chromatogram of a cycle-oil obtained with GC-SCD 20
2.44 Group-type separation with G C X G C - S C D 21
2.55 Clustering of crude oils 23 3.11 Chroma2gram of a synthetic perfume sample 29
3.22 Schematic Parafac model 32 3.33 Effect of shift on inner product 35
3.44 Schematic NPLS model 36 3.55 Apex plot of a typical perfume sample 39
3.66 Aligning of a standard 42 3.77 Aligning of a sample 43 3.88 Accuracy of quantification methods 45
3.99 Comparison of quantification methods 47
3.100 Quantification errors 48 4.11 ID reconstruction of Tridecanol sample 55
4.22 Linear chromatographic trace 56 4.33 Waterfall plot of segment shown in Figure 4.2 57
4.44 Demodulated chroma2gram of Tridecanol 57 4.55 Chroma2gram of Tridecanol with peak apices 58 4.66 Chromatographic signal prior to baseline correction 59 4.77 Chromatographic signal after baseline correction 61
4.88 Chroma2gram of Lialette 62
4.99 Illustration of splining process 63 4.100 Spline applied to Lialette sample 64
4.111 Spline applied to Tridecanol 65 4.122 Diesel sample recorded at 250 kPa 66 4.133 Diesel sample recorded at 240 kPa 68 4.144 Original and modified template for quantification of a diesel sample. 70
5.11 Schematic overview of Parafac model 84
5.22 Overlay of set 1 89 5.33 Enlargement of Figure 5.2 89
5.44 Overlay of set 1 and set 2 90
5.55 'Velocity plot' 91 5.66 Transformation 92 5.77 Transformation of Cg peak 92
5.88 Effect of transformation profile 93
5.99 PCA clustering of data 97 5.100 Parafac clustering of data 98 5.111 Parafac2 clustering of data 99 5.122 GCXGC-TOF-MS overlays before alignment 100
5.133 GCXGC-TOF-MS overlays after alignment 100
6.11 Explanation SSB/SSW 109
6.22 Chroma2gram of a typical crude 113
6.33 Peaks after alignment 114 6.44 Initial PCDA results 115 6.55 Initial SSB/SSW results 115 6.66 Peaks selected based on r.s.d between duplicates 117
6.77 Position of 65 manual selected peaks 118
6.88 PCA after mean centering 118 6.99 Projection pursuit after mean-centering 119
6.100 SSB/SSW results of 1000 permutations 120 6.111 PCDA results of different scenarios 120
