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Use of ANN modelling in structure-retention relationships of diuretics in RP-HPLC

Authorized Users Only
1999
Authors
Agatonović-Kuštrin, Snežana
Zečević, Mira
Živanović, L
Article (Published version)
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Abstract
Structure-retention relationship study, conducted by RP-HPLC, was used to investigate physical chemical parameters related to the RP retention times of amiloride, hydrochlorothiazide and methyldopa in order to predict the separation of amiloride and methylclothiazide from Lometazid(R) tablets. Retention data were obtained with an ODS column using a mobile phase methanol-water (pH adjusted with phosphoric acid). Physical chemical properties were calculated directly from the molecular structure. Artificial neural networks (ANNs) were used to correlate chromatograms retention times with mobile phase composition and pH, and with physical chemical properties of amiloride, hydrochlorothiazide and methyldopa and to predict separation of amiloride and methylclothiazide from Lometazid(R) tablets. Sensitivity analysis was performed to interpret the meaning of the descriptors included in the models. Results confirmed the dominant role of the polar modifier in such chromatographic systems. Within ...a series of solutes chromatographed under identical conditions, the retention parameters could be approximated by a non-linear combination of log P, log D, pK(a), surface tension, parachor, molar volume and to minor extend by polarisability, rexractivity index and density. This study has demonstrated that the use ANNs techniques can result in much more efficient use of experimental information. As HPLC is the most popular analytical technique, improvements in HPLC methods development can yield significant gains in the overall analytical effort. The ANNs extension presented could be the method of choice in some advanced research settings and serves as an indication of the broad potential of neural networks in chromatography analysis.

Source:
Journal of Pharmaceutical and Biomedical Analysis, 1999, 21, 1, 95-103
Publisher:
  • Pergamon-Elsevier Science Ltd, Oxford

DOI: 10.1016/S0731-7085(99)00133-8

ISSN: 0731-7085

PubMed: 10701917

WoS: 000083075700011

Scopus: 2-s2.0-0032823870
[ Google Scholar ]
31
27
URI
https://farfar.pharmacy.bg.ac.rs/handle/123456789/228
Collections
  • Radovi istraživača / Researchers’ publications
Institution/Community
Pharmacy
TY  - JOUR
AU  - Agatonović-Kuštrin, Snežana
AU  - Zečević, Mira
AU  - Živanović, L
PY  - 1999
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/228
AB  - Structure-retention relationship study, conducted by RP-HPLC, was used to investigate physical chemical parameters related to the RP retention times of amiloride, hydrochlorothiazide and methyldopa in order to predict the separation of amiloride and methylclothiazide from Lometazid(R) tablets. Retention data were obtained with an ODS column using a mobile phase methanol-water (pH adjusted with phosphoric acid). Physical chemical properties were calculated directly from the molecular structure. Artificial neural networks (ANNs) were used to correlate chromatograms retention times with mobile phase composition and pH, and with physical chemical properties of amiloride, hydrochlorothiazide and methyldopa and to predict separation of amiloride and methylclothiazide from Lometazid(R) tablets. Sensitivity analysis was performed to interpret the meaning of the descriptors included in the models. Results confirmed the dominant role of the polar modifier in such chromatographic systems. Within a series of solutes chromatographed under identical conditions, the retention parameters could be approximated by a non-linear combination of log P, log D, pK(a), surface tension, parachor, molar volume and to minor extend by polarisability, rexractivity index and density. This study has demonstrated that the use ANNs techniques can result in much more efficient use of experimental information. As HPLC is the most popular analytical technique, improvements in HPLC methods development can yield significant gains in the overall analytical effort. The ANNs extension presented could be the method of choice in some advanced research settings and serves as an indication of the broad potential of neural networks in chromatography analysis.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Journal of Pharmaceutical and Biomedical Analysis
T1  - Use of ANN modelling in structure-retention relationships of diuretics in RP-HPLC
VL  - 21
IS  - 1
SP  - 95
EP  - 103
DO  - 10.1016/S0731-7085(99)00133-8
ER  - 
@article{
author = "Agatonović-Kuštrin, Snežana and Zečević, Mira and Živanović, L",
year = "1999",
abstract = "Structure-retention relationship study, conducted by RP-HPLC, was used to investigate physical chemical parameters related to the RP retention times of amiloride, hydrochlorothiazide and methyldopa in order to predict the separation of amiloride and methylclothiazide from Lometazid(R) tablets. Retention data were obtained with an ODS column using a mobile phase methanol-water (pH adjusted with phosphoric acid). Physical chemical properties were calculated directly from the molecular structure. Artificial neural networks (ANNs) were used to correlate chromatograms retention times with mobile phase composition and pH, and with physical chemical properties of amiloride, hydrochlorothiazide and methyldopa and to predict separation of amiloride and methylclothiazide from Lometazid(R) tablets. Sensitivity analysis was performed to interpret the meaning of the descriptors included in the models. Results confirmed the dominant role of the polar modifier in such chromatographic systems. Within a series of solutes chromatographed under identical conditions, the retention parameters could be approximated by a non-linear combination of log P, log D, pK(a), surface tension, parachor, molar volume and to minor extend by polarisability, rexractivity index and density. This study has demonstrated that the use ANNs techniques can result in much more efficient use of experimental information. As HPLC is the most popular analytical technique, improvements in HPLC methods development can yield significant gains in the overall analytical effort. The ANNs extension presented could be the method of choice in some advanced research settings and serves as an indication of the broad potential of neural networks in chromatography analysis.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Journal of Pharmaceutical and Biomedical Analysis",
title = "Use of ANN modelling in structure-retention relationships of diuretics in RP-HPLC",
volume = "21",
number = "1",
pages = "95-103",
doi = "10.1016/S0731-7085(99)00133-8"
}
Agatonović-Kuštrin, S., Zečević, M.,& Živanović, L.. (1999). Use of ANN modelling in structure-retention relationships of diuretics in RP-HPLC. in Journal of Pharmaceutical and Biomedical Analysis
Pergamon-Elsevier Science Ltd, Oxford., 21(1), 95-103.
https://doi.org/10.1016/S0731-7085(99)00133-8
Agatonović-Kuštrin S, Zečević M, Živanović L. Use of ANN modelling in structure-retention relationships of diuretics in RP-HPLC. in Journal of Pharmaceutical and Biomedical Analysis. 1999;21(1):95-103.
doi:10.1016/S0731-7085(99)00133-8 .
Agatonović-Kuštrin, Snežana, Zečević, Mira, Živanović, L, "Use of ANN modelling in structure-retention relationships of diuretics in RP-HPLC" in Journal of Pharmaceutical and Biomedical Analysis, 21, no. 1 (1999):95-103,
https://doi.org/10.1016/S0731-7085(99)00133-8 . .

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