title: Enhanced methodology for porting ion chromatography retention data.
abstract: Porting is a powerful methodology to recalibrate an existing database of ion chromatography (IC) retention times by reflecting the changes of column behavior resulting from either batch-to-batch variability in the production of the column or the manufacture of new versions of a column. This approach has been employed to update extensive databases of retention data of inorganic and organic anions forming part of the "Virtual Column" software marketed by Thermo Fisher Scientific, which is the only available commercial optimization tool for IC separation. The current porting process is accomplished by performing three isocratic separations with two representative analyte ions in order to derive a porting equation which expresses the relationship between old and new data. Although the accuracy of retention prediction is generally enhanced on new columns, errors were observed on some columns. In this work, the porting methodology was modified in order to address this issue, where the porting equation is now derived by using six representative analyte ions (chloride, bromide, iodide, perchlorate, sulfate, and thiosulfate). Additionally, the updated porting methodology has been applied on three Thermo Fisher Scientific columns (AS20, AS19, and AS11HC). The proposed approach showed that the new porting methodology can provide more accurate and robust retention prediction on a wide range of columns, where average errors in retention times for ten test anions under three eluent conditions were less than 1.5%. Moreover, the retention prediction using this new approach provided an acceptable level of accuracy on a used column exhibiting changes in ion-exchange capacity.
authors: Australian Centre for Research on Separation Science (ACROSS), School of Physical Sciences-Chemistry, University of Tasmania, Private Bag 75, Hobart 7001, Australia.
authors: Soo Hyun
authors: SH
authors: Park
authors: Australian Centre for Research on Separation Science (ACROSS), School of Physical Sciences-Chemistry, University of Tasmania, Private Bag 75, Hobart 7001, Australia.
authors: Robert A
authors: RA
authors: Shellie
authors: Australian Centre for Research on Separation Science (ACROSS), School of Physical Sciences-Chemistry, University of Tasmania, Private Bag 75, Hobart 7001, Australia.
authors: Greg W
authors: GW
authors: Dicinoski
authors: Australian Centre for Research on Separation Science (ACROSS), School of Physical Sciences-Chemistry, University of Tasmania, Private Bag 75, Hobart 7001, Australia.
authors: Georg
authors: G
authors: Schuster
authors: Australian Centre for Research on Separation Science (ACROSS), School of Physical Sciences-Chemistry, University of Tasmania, Private Bag 75, Hobart 7001, Australia.
authors: Mohammad
authors: M
authors: Talebi
authors: Australian Centre for Research on Separation Science (ACROSS), School of Physical Sciences-Chemistry, University of Tasmania, Private Bag 75, Hobart 7001, Australia. Electronic address: paul.haddad@utas.edu.au.
authors: Paul R
authors: PR
authors: Haddad
authors: Pfizer Global Research and Development, Sandwich, UK.
authors: Roman
authors: R
authors: Szucs
authors: LC Resources Inc., 1795 NW Wallace Rd., McMinnville, OR 97128, USA.
authors: John W
authors: JW
authors: Dolan
authors: Thermo Fisher Scientific, Sunnyvale, CA, USA.
authors: Christopher A
authors: CA
authors: Pohl
mesh_terms: D000838:Anions; D001965:Bromides / Q000032:analysis; D002712:Chlorides / Q000032:analysis; D002852:Chromatography, Ion Exchange / Q000295:instrumentation / Q000379:methods*; D016208:Databases, Factual; D007454:Iodides / Q000032:analysis; D007474:Ion Exchange; D010472:Perchlorates / Q000032:analysis
chemical_list: D000838:Anions; D001965:Bromides; D002712:Chlorides; D007454:Iodides; D010472:Perchlorates; C494474:perchlorate
keywords: Ion chromatography; Method translation; Porting; Prediction of retention times; Simulation of separations