Prediction of liquid chromatographic retention for differentiation of structural isomers

Analytica Chimica Acta

Volumn 720, Issue , 2012, Pages 142-148

  Tyrkkö, Elli ^a   Pelander, Anna ^a   Ojanperä, Ilkka ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

Author keywords

Differentiation; Elution order; Liquid chromatography; Prediction; Retention time; Structural isomers

Indexed keywords

ABSOLUTE ERROR; ACCURATE MASS; CHROMATOGRAPHIC RETENTION; DIASTEREOMERS; DRUG COMPOUNDS; DRUG SCREENING; ELUTION ORDER; IN-SILICO; KNOWLEDGE BASE; PRIMARY REFERENCE STANDARDS; RETENTION ORDERS; RETENTION TIME; RETENTION TIME PREDICTION; STANDARD DEVIATION; STRUCTURAL ISOMERS; TARGET DATABASE; TIME OF FLIGHT MASS SPECTROMETRY;

DATABASE SYSTEMS; DIFFERENTIATION (CALCULUS); FORECASTING; KNOWLEDGE BASED SYSTEMS; LIQUID CHROMATOGRAPHY; MASS SPECTROMETRY;

ISOMERS;

10 HYDROXYAMITRIPTYLINE; 10 HYDROXYNORTRIPTYLINE; 3 METHYLNORFENTANYL; AMITRIPTYLINE; ANABASINE; ANTAZOLINE; CHLORCYCLIZINE; EPHEDRINE; FENTANYL DERIVATIVE; FLUOROMETHAMPHETAMINE; MAPROTILINE; MEPIVACAINE; METHAMPHETAMINE; MILNACIPRAN; MIRTAZAPINE; NICOTINE; NORCLOMIPRAMINE; OPIATE; PETHIDINE; PHENMETRAZINE; PHENTERMINE; PROCAINE; PSEUDOEPHEDRINE; QUINIDINE; QUININE; TERBUTALINE; THEOBROMINE; THEOPHYLLINE; UNCLASSIFIED DRUG; UNINDEXED DRUG; XYLOMETAZOLINE;

ACCURACY; ALGORITHM; ANALYTICAL ERROR; ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; CHROMATOGRAPHY; COMPUTER MODEL; COMPUTER PROGRAM; CONTROLLED STUDY; DIASTEREOISOMER; DRUG SCREENING; ELUTION; ISOMER; KNOWLEDGE BASE; LIQUID CHROMATOGRAPHY; PREDICTION; PRIORITY JOURNAL; QUADRUPOLE TIME OF FLIGHT MASS SPECTROMETRY; RETENTION TIME; STRUCTURAL ISOMER; TIME; TIME OF FLIGHT MASS SPECTROMETRY;

CHROMATOGRAPHY, HIGH PRESSURE LIQUID; DATABASES, FACTUAL; ISOMERISM; PHARMACEUTICAL PREPARATIONS; SOFTWARE; SPECTROMETRY, MASS, ELECTROSPRAY IONIZATION;

EID: 84857233983     PISSN: 00032670     EISSN: 18734324     Source Type: Journal    
DOI: 10.1016/j.aca.2012.01.024     Document Type: Article

References (37)

1. Wood M., Laloup M., Samyn N., del Mar Ramirez Fernandez M., de Bruijn E.A., Maes R.A.A., De Boeck G. J. Chromatogr. A 2006, 1130:3-15.
2. Maurer H.H. Anal. Bioanal. Chem. 2007, 388:1315-1325.
3. Peters F.T. Clin. Biochem. 2011, 44:54-65.
4. Pelander A., Tyrkkö E., Ojanperä I. Rapid Commun. Mass Spectrom. 2009, 23:506-514.
5. da Silva V.B., Kawano D.F., Carvalho I., da Conceicao E.C., de Freitas O., de Paula de Silva C.H.T. J. Pharm. Pharm. Sci. 2009, 12:378-387.
6. Clarke N.J., Rindgen D., Korfmacher W.A., Cox K.A. Anal. Chem. 2001, 73:430-439.
7. Tyrkkö E., Pelander A., Ojanperä I. Drug Test. Anal. 2010, 2:259-270.
8. Bierman J.S., Campognone M.V. LCGC North Am. 2009, 27:24-26.
9. Baczek T., Kalizan R., Claessens H.A., van Straten M.A. LCGC Eur. 2001, 14:304-312.
10. Hoang T.H., Cuerrier D., McClintock S., Di Maso M. J. Chromatogr. A 2003, 991:281-287.
11. Hewit E.F., Lukulay P., Galushko S. J. Chromatogr. A 2006, 1107:79-87.
12. Xiao K.P., Xiong Y., Liu F.Z., Rustum A.M. J. Chromatogr. A 2007, 1163:145-156.
13. Djurdjevic P., Ciric A., Djurdjevic A., Stankov M.J. J. Pharm. Biomed. Anal. 2009, 50:117-126.
14. Molnár-Institute for applied chromatography, DryLab, 2010, (accessed 01.10.11). http://www.molnar-institut.com/.
15. Chromsword, ChromSword, 2011, (accessed 01.10.11). http://www.chromsword.com/.
16. Heberger K. J. Chromatogr. A 2007, 1158:273-305.
17. Kalizan R. Chem. Rev. 2007, 107:3212-3246.
18. Put R., Vander Heyden Y. Anal. Chim. Acta 2007, 602:164-172.
19. Hanai T. Anal. Bioanal. Chem. 2005, 382:708-717.
20. Carlucci G., D'Archivio A.A., Maggi M.A., Mazzeo P., Ruggieri F. Anal. Chim. Acta 2007, 601:68-76.
21. Wang C., Skibic M.J., Higgs R.E., Watson I.A., Bui H., Wang J., Cintron J.M. J. Chromatogr. A 2009, 1216:5030-5038.
22. Baczek T., Wiczling P., Marszall M., Vander Heyden Y., Kaliszan R. J. Proteome Res. 2005, 4:555-563.
23. Put R., Daszykowski M., Baczek T., Vander Heyden Y. J. Proteome Res. 2006, 5:1618-1625.
24. Pfeifer N., Leinenbach A., Huber C.G., Kohlbacher O. J. Proteome Res. 2009, 8:4109-4115.
25. Tian F., Yang L., Lv F., Zhou P. Anal. Chim. Acta 2009, 644:10-16.
26. Talete, Dragon 6, 2010, (accessed 01.10.11). http://www.talete.mi.it/.
27. Couchman L., Morgan P.E. Biomed. Chromatogr. 2011, 25:100-123.
28. Advanced Chemistry Development, ACD/ChromGenius, 2009, (accessed 01.10.11). http://www.acdlabs.com/.
29. WADA - World Anti-Doping Agency, WADA Technical Document - TD2010IDCR: identification criteria for qualitative assays. Incorporating column chromatography and mass spectrometry, 2010, (accessed 01.10.11). http://www.wada-ama.org/en/.
30. Society of Toxicological and Forensic Chemistry, Guideline for quality control in forensic-toxicological analyses, 2009, (accessed 01.10.11). http://www.gtfch.org/.
31. Maurer H.H. Ther. Drug Monit. 2010, 32:544-549.
32. Kind T., Fiehn O. BMC Bioinform. 2007, 8:105-124.
33. Kern S., Fenner K., Singer H.P., Schwarzenbach R.P., Hollender J. Environ. Sci. Technol. 2009, 43:7039-7046.
34. Kind T., Fiehn O. Bioanal. Rev. 2010, 2:23-60.
35. Krauss M., Singer H., Hollender J. Anal. Bioanal. Chem. 2010, 397:943-951.
36. Peters R.J.B., Stolker A.A.M., Mol J.G.J., Lommen A., Lyris E., Angelis Y., Vonaparti A., Stamou M., Georgakopoulos C., Nielen M.W.F. Trends Anal. Chem. 2010, 29:1250-1268.
37. Creek D.J., Jankevics A., Breitling R., Watson D.G., Barrett M.P., Burgess K.E.V. Anal. Chem. 2011, 83:8703-8710.