CHEMOMETRICS IN SOUTH AFRICA: applications, challenges, and the development of the S A CHEMOMETRICS...
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Transcript of CHEMOMETRICS IN SOUTH AFRICA: applications, challenges, and the development of the S A CHEMOMETRICS...
CHEMOMETRICS IN SOUTH AFRICA:
applications, challenges, andthe development of the
S A CHEMOMETRICS SOCIETY
SO Paul, with contributions frommany SACS members
Using different sample holders in determining protein and moisture content inwhole wheat flour by means of Fourier transform near infrared spectroscopy.L van Zyl, M Manley, BG OsborneSouth African Journal of Plant and Soil 2001, 18, 50.
Scatter plotting in multivariate data analysis.Paul Geladi, Marena Manley, Torbjoern Lestander Journal of Chemometrics 2003, 17, 503
Use of NIRS for quantification of magniferin and hesperidin contents of driedgreen honeybush (Cyclopia genistoides) plant material.Elisabeth Joubert, Marena Manley, Mariza BothaJournal of Agricultural and Food Chemistry 2006, 54, 5279
In situ flavenoid analysis by FT-Raman spectroscopy: identification, distribution, and quantification of aspalathin in green rooibos (Aspalathus linearis)M Baranska, H Schulz, E Joubert, M ManleyAnalytical Chemistry 2006, 78, 7716
Principal Component Analysis applied to Fourier Transform Infrared Spectroscopy for the design of calibration sets for glycerol prediction models in wine and for the detection and classification of outlier samples.HH Nieuwoudt, BA Prior, IS Pretorius, M Manley, FF BauerJournal of Agricultural and Food Chemistry 2004, 52, 3726
Institute for Wine BiotechnologyJH Neethling Building, Victoria StreetStellenbosch UniversityStellenbosch
Principal Component Analysis applied to Fourier Transform Infrared Spectroscopy for the design of calibration sets for glycerol prediction models in wine and for the detection and classification of outlier samples.HH Nieuwoudt, BA Prior, IS Pretorius, M Manley, FF BauerJournal of Agricultural and Food Chemistry 2004, 52, 3726
Rapid screening of the fermentation profiles of wine yeasts by Fourier transform infrared spectroscopy.HH Nieuwoudt, IS Pretorius, FF Bauer, DG Nel, BA PriorJournal of Microbiological Methods 2006, 67, 248
The effect of increased yeast alcohol acetyltransferase and esterase activity on the flavour profiles of wine and distillates.M Lilly, FF Bauer, MG Lambrechts, JH Swiegers, D Cozzolino, IS PretoriusYeast 2006, 23, 641
Detection of bitter taste in red wine using electronic tongue sensor system.A Rudnitskaya, HH Nieuwoudt, A Legin, N Muller, M du ToitIn vino Analytica Scientia Conference, Melbourne, Australia
Cork taint and related off-flavours in wine: combined sensory, GC-ECD, GC-MS and MVD analysis. HH Nieuwoudt, PR van Eeden, in collaboration with T Naes
‘Sampling during wine manufacture at WestCorp’PLS07, Matforsk, NorwayKH Esbensen, M Swanepoel
http://academic.sun.ac.za/wine_biotechnology/
UNISA - CSIR
PJ van Niekerk, ‘Determination of the component oils of edible oil blends’,PhD, 1990. Promotor: RA Hasty
K Reddy, ‘Optimizing microwave-assisted solvent extraction of soils for the Determination of semi-volatile organic compounds and petroleum hydrocarbons using an experimental design approach’MSc 2007
UNISA – SASOL
NM Prinsloo, ‘Fast characterization of Fischer-Tropsch waxes by modern quantitative IR techniques for laboratory and on line application’PhD, 1992. Promoter: CJH Schutte.
Real-time principal component analysis of in-line NIR spectroscopic data as applied to heterogeneous catalysis research.MJ Strauss, NM PrinslooApplied Catalysis 2007, 320, 16
UNISA - CSIR
PJ van Niekerk, ‘Determination of the component oils of edible oil blends’,PhD, 1990. Promotor: RA Hasty
K Reddy, ‘Optimizing microwave-assisted solvent extraction of soils for the Determination of semi-volatile organic compounds and petroleum hydrocarbons using an experimental design approach’MSc 2007
UNISA – SASOL
NM Prinsloo, ‘Fast characterization of Fischer-Tropsch waxes by modern quantitative IR techniques for laboratory and on line application’PhD, 1992. Promoter: CJH Schutte.
Real-time principal component analysis of in-line NIR spectroscopic data as applied to heterogeneous catalysis research.MJ Strauss, NM PrinslooApplied Catalysis 2007, 320, 16
Modeling and spectroscopic studies of biphosphonate-bone interactions.The Raman, NMR and crystallographic investigations of Ca-HEDP complexes.I Cukrowski, L Popović, W Barnard, SO Paul, PH van Rooyen, DC LilesBone 2007, 41, 668
1-hydroxy-ethyl(id)ene (or ethane)-1,1-bis(or di)phosphonic acid
HEDP, etidronate
CH3C(OH)(PO3H2)2 - H4L
0
10
20
30
40
50
60
70
80
90
100
-1 1 3 5 7 9 11 13
pH
Fra
cti
on
/ %
H4L
H3L–
H2L2–
HL3– L4–
pH-range of experimental data
0
0.005
0.010
0.015
0.020
0.025
100.7185 442.0571 783.3958 1124.734 1466.073 1807.412 2148.750 2490.089 2831.428 3172.766 A1 A2 A3 A4 A5 B1 B2 B3 B4 B41 B5 C1 C2 C3 C4 C41 C5 D1 D2 D3 D4 D5 E1 E2 E21 E3 E4 E5 F1 F2 F3 F31 F4 F5 G1 G2 G3 G4 G5 G6 H1 H2 H3 H4 H5 H6 I1 I2 I3 I4 I5 I6 J1 J2
1
2
34 5
6
78 9
10
11
12
13 1415
16
17
181920
21
2223
24
25
26
27
28
29
3031
32
3334
35
36
3738 39 404142
43
44
45 46474849
5051
52
53
54
Variables
0.001
0.002
0.003
0.004
0.005
0.006
0.007
0.008
860.5344 887.5330 914.5315 941.5300 968.5286 995.5271 1022.526 1049.524 1076.523 1103.521 A1 A2 A3 A4 A5 B1 B2 B3 B4 B41 B5 C1 C2 C3 C4 C41 C5 D1 D2 D3 D4 D5 E1 E2 E21 E3 E4 E5 F1 F2 F3 F31 F4 F5 G1 G2 G3 G4 G5 G6 H1 H2 H3 H4 H5 H6 I1 I2 I3 I4 I5 I6 J1 J2
1
2
3
4
5
6
7
89
10
11
12
13
14
15
16
17
18
1920
21
22
23
24
25
26
27
28
2930
31
3233
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
5051
52
53
54
Variables
pHRamanbaseoff - Matrix Plot, Sam.Set: Selected Samples, Var.Set: CPOvibrations
Matrix Plot
A5C1
C5D5
E4F4
G4
H3
I2
J1675.4016
771.8250868.2483
964.67161061.095
S
a
m
p
l
e
s
X-
Va
ri
ab
le
s
1.838e-03 3.826e-03 5.813e-03 7.801e-03 9.789e-03 1.178e-02
0
0.1
0.2
0.3
0.4
860.5344 887.5330 914.5315 941.5300 968.5286 995.5271 1022.526 1049.524 1076.523 1103.521 MCR860to1120,(5) 1 2 3 4 5
1
2
3
4
5
X-variables
Estimated Spectra
0
10
20
30
40
50
60
70
80
90
100
-1 1 3 5 7 9 11 13
pH
Fra
ctio
n / %
H4L
H3L–
H2L2–
HL3– L4–
pH-range of experimental data
0
0.005
0.010
0.015
0.020
0.025
0.030
A1 A4 B3 C1 C4 D1 D4 E2 E4 F3 F5 G3 G6 H3 H6 I3 I6 MCR860to1120,(5) 1 2 3 4 5
1
2
3
4
5
Samples
Estimated Concentrations
ACKNOWLEDGEMENTS AND THANKS
The Russian Chemometrics SocietyOxana Ye RodionovaSergey KucheryavskiyIrina Starovoitova
Kim Esbensen and ACABS
Hélène Nieuwoudt
Photographs: Izelle Jacobs, UNISAwww.sa-venues.comKarin Vergeer, IWBTRL Paul, MINTEKSACS
www.saci.co.za December 2008
Winter Symposium on Chemometrics, WSC-6