Background to the Chromatography Data

Data analysed in: Kroonenberg, P. M. (2008). Applied multiway data analysis. Hoboken NJ: Wiley.

Spanjer's chromatography data were published in Spanjer (1984). The authors studied chromatographic retention characteristics of several chemical compounds. The basic purpose of this type of study is to determine which chemical compounds are present in a chemical mixture. To do this, the mixture is dissolved in a liquid, the eluent or mobile phase. This solution is entered into a vertical glass tube or column packed with solid material, the stationary phase. Different compounds or solutes travel at different speeds through the column, depending both on the phases and the affinity of the solute to these phases. The time it takes to travel through the column is called the retention time, and this differs with phases and solutes. It takes some time for a solute to emerge from the column but there generally is a single-peaked function indicating the amounts of a solute exiting the column over time. The instrument used to measure the relative concentration over time is called a chromatograph. Missing data can occur because some compounds take too long to travel through the column, so that their peaks do not emerge until after the experiment is concluded. Spanjer (1984) used the data set to estimate the missing data themselves. In particular, one may explore the effect of starting solutions, different algorithms, varying numbers of components, and effects of centering as was done in Kroonenberg (2008).

References

Spanjer, M.C. (1984). Substituent interaction effects and mathematical-statistical description of retention in liquid chromatography. (Chap. V, Table V, p. 102,103) Unpublished doctoral thesis, University of Utrecht.
Spanjer, M.C., De Ligny, C.L., Van Houwelingen, H.C., & Weesie, J.M. (1985). Simultaneous description of the influence of solvent, reaction type, and substituent on equilibrium constants by means of three-mode factor analysis. Journal of the Chemical Society, Perkin Transactions II, 9, 1401-1411.

Data description

The data contains 21 missing data indicated by -9.99.

Rows (1st mode): Solutes

No.	Solutes	Type of monosubstituted compound
1.	mF	Phenols
2.	pF	Phenols
3.	mCl	Phenols
4.	pCl	Phenols
5.	mBr	Phenols
6.	pBr	Phenols
7.	mCH3	Phenols
8.	pCH3	Phenols
9.	mOCH3	Phenols
10.	pOCH3	Phenols
11.	mNO2	Phenols
12.	pNO2	Phenols
13.	mCN	Phenols
14.	pCN	Phenols
15.	mCOOCH	Phenols
16.	pCOOCH	Phenols
17.	mCOCH3	Phenols
18.	pCOCH3	Phenols
19.	mF	Anilines
20.	pF	Anilines
21.	mCl	Anilines
22.	pCl	Anilines
23.	mBr	Anilines
24.	pBr	Anilines
25.	mCH3	Anilines
26.	pCH3	Anilines
27.	mOCH3	Anilines
28.	pOCH3	Anilines
29.	mNO2	Anilines
30.	pNO2	Anilines
31.	mCN	Anilines
32.	pCN	Anilines
33.	mCOCH3	Anilines
34.	pCOCH3	Anilines
35.	3CL	Pyridines
36.	3BR	Pyridines
37.	4CH3	Pyridines
38.	3CN	Pyridines
39.	4CN	Pyridines

Columns (2nd mode): Adsorbents (Stationary phase)

No.	Abbreviation	Description
1.	Octade	Octadecyl-silica
2.	N-cyan	N-cyanoethyl-N-methylamino-silicia
3.	Aminob	Aminobutyl-silica

Slices (3rd mode): Eluents (Mobile phase)

No.	Abbreviation	Description
1.	N-Hexa	35 v/v% methylene chloride in n-hexane
2.	Methyl	pure methylene chloride

Data arrangement

A three-way data array X = (x(i,j,k)) has the following form

                        |-----|i=1
                   |-----|    |i=2
                   |     |    |..
                   |     |    |..
                   |     |____|i=I=39
                   |_____|            k=K=2
                  j=1,.,J=3        k=1

The actual data file has the following form:

          j=1,.,J=3
            |-----|i=1
            |     |i=2
            |     |..     k=1
            |     |..
            |_____|i=I=39
            |-----|i=1
            |     |i=2
            |     |..     k=K=2
            |     |..
            |_____|i=I=39

Thus the first mode (i) is nested in the third mode (k) and there are 39 (Solutes) times 2 (Eluents (Mobile phase)) rows and 3 (Adsorbents (Stationary phase)) columns.

Data handling

Preprocessing

Spanjer did not preprocess these data. For details see Kroonenberg (2008). Applied multiway data analysis. Hoboken NJ: Wiley (Chapters 6 and 7).

Permissions

These data have taken from Spanjer's thesis and are made available for bonafide researchers. Please be sure to quote his thesis, the paper mentioned above and this website when using these data in a publication.

[Download the zipped Chromatography Data]

P.M. Kroonenberg
Institute of Leiden Institute of Education and Child Studies, Leiden University
Wassenaarseweg 52, 2333 AK Leiden, The Netherlands
Tel. *-31-71-5273446/5273434 (secr.); fax *-31-71-5273945
E-mail: kroonenb at fsw.leidenuniv.nl

Created: 8-7-2009
Last Updated: 11-7-2009