PMID- 25042442
OWN - NLM
STAT- MEDLINE
DCOM- 20141201
LR  - 20181202
IS  - 1873-3778 (Electronic)
IS  - 0021-9673 (Linking)
VI  - 1363
DP  - 2014 Oct 10
TI  - Fast-multivariate optimization of chiral separations in capillary 
      electrophoresis: anticipative strategies.
PG  - 331-7
LID - S0021-9673(14)01040-1 [pii]
LID - 10.1016/j.chroma.2014.06.095 [doi]
AB  - The design of experiments (DOE) is a good option for rationally limiting the 
      number of experiments required to achieve the enantioresolution (Rs) of a chiral 
      compound in capillary electrophoresis. In some cases, the modeled Rs after DOE 
      analysis can be unsatisfactory, maybe because the range of the explored factors 
      (DOE domain) was not the adequate. In these cases, anticipative strategies can be 
      an alternative to the repetition of the process (e.g. a new DOE), to save time 
      and money. In this work, multiple linear regression (MLR)-steepest ascent and a 
      new anticipative strategy based on a multiple response-partial least squares 
      model (called PLS2-prediction) are examined as post-DOE strategies to anticipate 
      new experimental conditions providing satisfactory Rs values. The new 
      anticipative strategy allows to include the analysis time (At) and uncertainty 
      limits into the decision making process. To demonstrate their efficiency, the 
      chiral separation of hexaconazole and penconazole, as model compounds, is studied 
      using highly sulfated-beta-cyclodextrin (HS-beta-CD) in electrokinetic chromatography 
      (EKC). Box-Behnken DOE for three factors (background electrolyte pH, separation 
      temperature and HS-beta-CD concentration) and two responses (Rs and At) is used. 
      Using commercially available software, the whole modeling and anticipative 
      process is automatic, simple and requires minimal skills from the researcher. 
      Both strategies studied have proven to successfully anticipate Rs values close to 
      the experimental ones for EKC conditions outside the DOE domain for the two model 
      compounds. The results in this work suggest that PLS2-prediction approach could 
      be the strategy of choice to obtain secure anticipations in EKC.
CI  - Copyright (c) 2014 Elsevier B.V. All rights reserved.
FAU - Escuder-Gilabert, L
AU  - Escuder-Gilabert L
AD  - Departamento de Quimica Analitica, Universidad de Valencia, Burjassot, Valencia, 
      Spain.
FAU - Martin-Biosca, Y
AU  - Martin-Biosca Y
AD  - Departamento de Quimica Analitica, Universidad de Valencia, Burjassot, Valencia, 
      Spain.
FAU - Sagrado, S
AU  - Sagrado S
AD  - Departamento de Quimica Analitica, Universidad de Valencia, Burjassot, Valencia, 
      Spain; Centro Interuniversitario de Reconocimiento Molecular y Desarrollo 
      Tecnologico (IDM), Unidad Mixta Universidad Politecnica de Valencia-Universidad 
      de Valencia, Spain.
FAU - Medina-Hernandez, M J
AU  - Medina-Hernandez MJ
AD  - Departamento de Quimica Analitica, Universidad de Valencia, Burjassot, Valencia, 
      Spain. Electronic address: maria.j.medina@uv.es.
LA  - eng
PT  - Journal Article
DEP - 20140705
PL  - Netherlands
TA  - J Chromatogr A
JT  - Journal of chromatography. A
JID - 9318488
RN  - 0 (Cyclodextrins)
SB  - IM
MH  - Cyclodextrins/chemistry
MH  - Electrophoresis, Capillary/*methods
MH  - Hydrogen-Ion Concentration
MH  - Stereoisomerism
OTO - NOTNLM
OT  - Anticipative post-DOE strategy
OT  - Capillary electrophoresis
OT  - Design of experiments
OT  - Enantioseparation optimization
OT  - Partial least squares
OT  - Steepest ascent
EDAT- 2014/07/22 06:00
MHDA- 2014/12/15 06:00
CRDT- 2014/07/22 06:00
PHST- 2014/04/16 00:00 [received]
PHST- 2014/06/23 00:00 [revised]
PHST- 2014/06/29 00:00 [accepted]
PHST- 2014/07/22 06:00 [entrez]
PHST- 2014/07/22 06:00 [pubmed]
PHST- 2014/12/15 06:00 [medline]
AID - S0021-9673(14)01040-1 [pii]
AID - 10.1016/j.chroma.2014.06.095 [doi]
PST - ppublish
SO  - J Chromatogr A. 2014 Oct 10;1363:331-7. doi: 10.1016/j.chroma.2014.06.095. Epub 
      2014 Jul 5.