Lorentz JÄNTSCHI (lori) works ?id=147
- [id] => 147
- [recorddate] => 2007:10:06:17:03:37
- [lastupdate] => 2007:10:06:17:03:37
- [type] => conference
- [place] => Sunny Beach, Bulgaria
- [subject] => chemistry - analytical; chemistry - organic; informatics - models implementation; informatics - web programming
- [relatedworks] =>
- 2 (average):
- Solvent mixtures tool for separation of biological active compounds, ?id=146
- 3 (low):
- Information theory and others for steroids separation, ?id=104
- 4 (some):
- QSPR on estimating of polychlorinated biphenyls relative response factor using molecular descriptors family, ?id=60
- [file] => ?f=147
- [mime] => application/pdf
- [size] => 244211
- [pubname] => BBCAC-4 4th Black Sea Basin Conference on Analytical Chemistry
- [pubinfo] => "St. Kliment Ohridski" University of Sofia
- [pubkey] => Poster P128
- [workinfo] => September 19-23
- [year] => 2007
- [title] => Molecular descriptors family on chromatography
- [authors] => Lorentz JÄNTSCHI, Sorana D. BOLBOACĂ
- [abstract] =>
A new method on Structure-Activity Relationships methodology was been recently defined. It is uses so called Molecular Descriptors Family, a set of molecular descriptors obtained purely from molecular structure, by using tools of molecular topology and 3D geometry.
The experiments made on three sets of compounds on which retention time was measured in same experimental conditions on every set shown a good ability of the method to predict the retention time.
The method can serve as a tool for unknown samples on which a given compound is suspected to be present. The method can provide the expected retention time, and the confidence band where this compound is expected to be found, if it is present. Note that the method can produce reliable results only when experimental conditions of known compounds determinations are the same with the conditions for unknown compouns, such as are in same sample.
Jäntschi L., MDF - A New QSAR/QSPR Molecular Descriptors Family, Leonardo Journal of Sciences, AcademicDirect, 2004, Issue 4, p. 67-84.
Jäntschi L., Molecular Descriptors Family on Structure Activity Relationships 1. Review of the Methodology, Leonardo Electronic Journal of Practices and Technologies, 4(6), p. 76-98, 2005.
Jäntschi L., QSPR on Estimating of Polychlorinated Biphenyls Relative Response Factor using Molecular Descriptors Family, Leonardo Electronic Journal of Practices and Technologies, AcademicDirect, 2004, Issue 5, p. 67-84.
Jäntschi L., Mureşan S., Diudea M.V., Modeling molar refraction and chromatographic retention by Szeged Indices, Studia Universitatis Babeş-Bolyai, Chemia, 2000, XLV(1-2), p. 313-318.
Jäntschi L., Bolboacă S. D., Results from the Use of Molecular Descriptors Family on Structure Property/Activity Relationships, International Journal of Molecular Sciences, Molecular Diversity Preservation International, 2007(8), p. 189-203, 2007.
- [keywords] => Structure-retention relationships
- [acknowledgment] => Thanks for financial support from UEFISCSU Romania, through Grant no. 108/2006.