creators_name: Shellie, RA
creators_name: Ng, BK
creators_name: Dicinoski, GW
creators_name: Poynter, SDH
creators_name: O'Reilly, JW
creators_name: Pohl, CA
creators_name: Haddad, PR
creators_id: Robert.Shellie@utas.edu.au
creators_id: bkng@utas.edu.au
creators_id: Greg.Dicinoski@utas.edu.au
creators_id: spoynter@utas.edu.au
creators_id: joreilly@dpiwe.tas.gov.au
creators_id: 
creators_id: Paul.Haddad@utas.edu.au
type: article
datestamp: 2008-04-04 04:25:29
lastmod: 2008-07-18 10:44:16
metadata_visibility: show
title: Prediction of Analyte Retention for Ion Chromatography Separations Performed Using Elution Profiles Comprising Multiple Isocratic and Gradient Steps
ispublished: pub
subjects: 250000
subjects: 250401
subjects: 250400
full_text_status: restricted
note: This research was supported by the Australian Research
Council through Discovery Grant DP0663781 and Federation
Fellowship FF0668673.

Copyright © 2008 American Chemical Society
abstract: This study addresses the simulation of ion chromatographic (IC) separations performed under conditions where the elution profile consists of a sequence of isocratic and gradient elution steps (referred to as "complex elution profiles"). First, models for prediction of retention under gradient elution conditions in IC were evaluated using an extensive database of gradient elution retention data. It is shown that one such model is preferred on the basis that it can be used to predict gradient retention times on the basis of isocratic input data. A method is then proposed for using this model for complex elution profiles whereby each step of the elution profile is treated separately and analyte movement through the column is mapped. An empirically based algorithm for predicting peak width under complex elution conditions is also proposed. Evaluation of the suggested approaches was undertaken on a set of 24 analyte anions and 13 analyte cations on 5 different Dionex columns using a range of 5-step complex elution profiles that gave R2 values for correlations between predicted and observed retention times of 0.987 for anions and 0.997 for cations. The simulation of separations of anions and cations using a 3-step complex elution profile is demonstrated, with good correlation between observed and predicted chromatograms. The proposed approach is useful for the rapid development of separations when complex elution profiles are used in IC.
date: 2008-04-01
date_type: published
publication: Analytical Chemistry
volume: 80
number: 7
pagerange: 2474-2482
id_number: 10.1021/ac702275n
refereed: TRUE
issn: 0003-2700
official_url: http://dx.doi.org/10.1021/ac702275n
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citation: Shellie, RA and Ng, BK and Dicinoski, GW and Poynter, SDH and O'Reilly, JW and Pohl, CA and Haddad, PR (2008) Prediction of Analyte Retention for Ion Chromatography Separations Performed Using Elution Profiles Comprising Multiple Isocratic and Gradient Steps. Analytical Chemistry, 80 (7). pp. 2474-2482. ISSN 0003-2700
document_url: http://eprints.utas.edu.au/3676/1/A1-08-14.pdf