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