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| Type |
Oral Presentation |
| Area |
Oral Presentation of Young Analytical Chemists I |
| Room No. |
Room 202 |
| Time |
THU 09:04-09:08 |
| Code |
ANAL1.O-2 |
| Subject |
Prediction of chromatographic elution order of analytes from quantitative structure retention time relationship via quadratic programming |
| Authors |
Alham Alipuly, Petar Žuvela1, J. Jay Liu*
Chemical engineering, Pukyong National University, Korea
1Chemistry, National University of Singapore, Singapore
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| Abstract |
Prediction of retention time from molecular structure using quantitative structure-retention relationships (QSRRs) is a powerful tool for method development in reversed-phase high performance liquid chromatography (RP-HPLC). Recently, retention order predicted from QSRRs is gaining increasing attentions when identifying peptides in shotgun proteomics. However, its fundamental limitation lies in the fact that low error in prediction of retention time does not necessarily guarantee that in prediction of retention order. This work reports prediction of retention order using QSRRs solved through quadratic programming (QP). A typical least squares problem was transformed into the standard QP formulation employing predicted retention times as inequality constraints. Two case studies: (i) separation of organic molecules on PLRP-S (PRP-1), 15.0 * 0.46 cm I. D., (Polymer Laboratories, Amherst, MA), made of cross-linked polystyrene (divinylbenzene) (tG = 20 min, T = 40 °C); (ii) separation of on peptides silica gel Supelcosil-LC C18-DB, 15.0 * 0.46 cm I. D., (tG = 10 min, T = 35 °C); on two columns are evaluated. Results have shown that when compared to control calculations in the first case study for PRP-1 columns, the average increase in retention time error, while the average decrease in retention order error. Results of the second case study for Supelcosil LC columns have shown the average slightly increased in retention time error, while the average decreased slightly in retention order error than in the first case study. |
| E-mail |
alipuy@pukyong.ac.kr |
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123rd General Meeting of the KCS