Page 146 - Chiral Separation Techniques

References 123

of results. It is essential that authors report detailed and specific information on the
techniques and experimental conditions used for chiral analysis. For instance, one
simple means of improving the quality of data would be to report the exact value of
the temperature and not “room temperature” or “ambient temperature”, as is often
found. An examination of CHIRBASE data completed by the authors shows that this
expression can cover a large range of temperature from 15 °C to 30 °C. Reports
should always include standardized chromatographic data information (k, α and res-
olution), as well as, if available, other important measurements such as elution order.
We have seen that the accumulation of data is now furnishing a variety of
hypotheses that could be further verified in the laboratory. While predictive tech-
niques can be designed without data, they cannot be evaluated in the absence of such
data. Clearly, data are essential for study designs aimed at the investigation of CSP-
solute chiral interactions. We are convinced that it is actually possible to attain a
detailed structural knowledge of the mechanisms of chiral separations using statisti-
cal analysis techniques such as cluster analysis and other multivariate analysis meth-
ods combined with data mining, rather than only via the means of molecular model
building. None of these concurrent studies can be performed today without the avail-
ability of large amounts of experimental data.
From this perspective, and with a continued lack of models and a better under-
standing of enantioseparation mechanisms, we can assume that the role of comput-
ers in this field will become increasingly determinant.

References

[1] (a) Okamoto,Y.,Yashima, E., Angew. Chem. Int. Ed. Engl., 1998, 37, 1021–1043. (b) Francotte, E.,
Chem. Anal. Series, 1997, 142, 633–683. (c) Ahuja, S. (ed.) Chiral Separations: Application and
technology, Washington DC: American Chemical Society, 1996. (d) Schreier, P., Bernreuther, A.,
Huffer, M. (eds.) Analysis of Chiral Organic Molecules. Methodology and applications, Berlin:
Walter de Gruyter and Co., 1995. (e) Subramanian, G. (ed.), A Practical Approach to Chiral Sepa-
rations by Liquid Chromatography, Weinheim, New York: VCH, 1994.
[2] (a) Roussel, C., Piras, P., Spectra 2000, Chromatographie Suppl., 1991, 16. (b) Koppenhoefer, B.,
Nothdurft, A., Pierrot-Sanders, J., Piras, P., Popescu, C., Roussel, C., Stiebler, M., Trettin, U., Chi-
rality, 1993, 5, 213– 219.
[3] MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577
[4] (a) Roussel, C., Piras, P., Pure Appl. Chem., 1993, 65, 235–244. (b) Koppenhoeffer, B., Graf, R.,
Holzschuh, H., Nothdurft, A., Trettin, U., Piras, P., Roussel, C., J. Chromatogr. A, 1994, 666,
557–563. (c) Roussel, C., Piras, P., in: Proceedings CHIRAL’94 USA, 1994. (d) Roussel, C., Piras,
P. in: Data and Knowledge in a Changing World: Modeling Complex Data for Creating Informa-
tion: Real and Virtual Objects, J. E. Dubois, Gershon, N. (eds.) Springer Verlag, 1996.
[5] (a) Ash, J. E.; Warr, W. A.; Willett, P. (eds.), Chemical Structure Systems, Chichester: Ellis Hor-
wood:, 1991. (b) Warr, W. A., Wilkins, M. P., Online, 1992, 16(1), 48–55. (c) Suhr, C.; Warr, W. A.,
Chemical Information Management, Weinheim: VCH, 1992.
[6] CHIRBASE Internet Home Page, http://chirbase.u-3mrs.fr.
[7] (a) Armstrong, D.W., Tang, Y., Chen, S., Zhou, Y., Bagwill, C., Chen, J.-R., Anal. Chem., 1994, 66,
1473–1484. (b) Berthod, A., Nair, U. B., Bagwill, C., Armstrong, D. W., Talanta, 1996, 43,
1767–1782. (c) Ekborg-Ott, K. H., Kullman, J. P., Wang, X., Gahm, K., He, L., Armstrong, D. W.,
Chirality, 1998, 10, 627–660.