메뉴 건너뛰기




Volumn 916, Issue , 2016, Pages 8-16

Prediction of retention time in reversed-phase liquid chromatography as a tool for steroid identification

Author keywords

Isotopomers identification; LSS theory; Quantitative structure retention relationships; Retention time prediction; Reversed phase liquid chromatography; Steroids

Indexed keywords

CHEMICAL ANALYSIS; CHROMATOGRAPHY; FORECASTING; HIGH PRESSURE LIQUID CHROMATOGRAPHY; LIPIDS; LIQUIDS; MASS SPECTROMETRY; ORGANIC COMPOUNDS;

EID: 84960193227     PISSN: 00032670     EISSN: 18734324     Source Type: Journal    
DOI: 10.1016/j.aca.2016.02.014     Document Type: Article
Times cited : (62)

References (37)
  • 1
    • 79952849578 scopus 로고    scopus 로고
    • Steroid regulation of drug-metabolizing cytochromes P450
    • Monostory K., Dvorak Z. Steroid regulation of drug-metabolizing cytochromes P450. Curr. Drug Metab. 2011, 12:154-172.
    • (2011) Curr. Drug Metab. , vol.12 , pp. 154-172
    • Monostory, K.1    Dvorak, Z.2
  • 3
    • 48949104210 scopus 로고    scopus 로고
    • The role of adrenal steroidogenesis in arterial hypertension
    • Mohaupt M.G. The role of adrenal steroidogenesis in arterial hypertension. Endocr. Dev. 2008, 13:133-144.
    • (2008) Endocr. Dev. , vol.13 , pp. 133-144
    • Mohaupt, M.G.1
  • 4
    • 84963943816 scopus 로고    scopus 로고
    • FDA, endocrine disruption potential of drugs: nonclinical evaluation, draft guidance
    • FDA FDA, endocrine disruption potential of drugs: nonclinical evaluation, draft guidance. Fed. Regist. 2013, 78(183):57859.
    • (2013) Fed. Regist. , vol.78 , Issue.183 , pp. 57859
  • 5
    • 0023117109 scopus 로고
    • Steroidogenesis in the human fetal adrenal: a role for cholesterol synthesized de novo
    • Mason J.I., Rainey W.E. Steroidogenesis in the human fetal adrenal: a role for cholesterol synthesized de novo. J. Clin. Endocrinol. Metab. 1987, 64:140-147.
    • (1987) J. Clin. Endocrinol. Metab. , vol.64 , pp. 140-147
    • Mason, J.I.1    Rainey, W.E.2
  • 6
    • 84886662154 scopus 로고    scopus 로고
    • General methods for the extraction, purification, and measurement of steroids by chromatography and mass spectrometry
    • Springer, Netherlands, H.L.J. Makin, D.B. Gower (Eds.)
    • Makin H.J., Honour J., Shackleton C.L., Griffiths W. General methods for the extraction, purification, and measurement of steroids by chromatography and mass spectrometry. Steroid Analysis 2010, 163-282. Springer, Netherlands. H.L.J. Makin, D.B. Gower (Eds.).
    • (2010) Steroid Analysis , pp. 163-282
    • Makin, H.J.1    Honour, J.2    Shackleton, C.L.3    Griffiths, W.4
  • 7
    • 66449101134 scopus 로고    scopus 로고
    • Steroid hormone analysis by tandem mass spectrometry
    • Soldin S.J., Soldin O.P. Steroid hormone analysis by tandem mass spectrometry. Clin. Chem. 2009, 55:1061-1066.
    • (2009) Clin. Chem. , vol.55 , pp. 1061-1066
    • Soldin, S.J.1    Soldin, O.P.2
  • 8
    • 84880182453 scopus 로고    scopus 로고
    • Profiling of steroid metabolites after transdermal and oral administration of testosterone by ultra-high pressure liquid chromatography coupled to quadrupole time-of-flight mass spectrometry
    • Badoud F., Boccard J., Schweizer C., Pralong F., Saugy M., Baume N. Profiling of steroid metabolites after transdermal and oral administration of testosterone by ultra-high pressure liquid chromatography coupled to quadrupole time-of-flight mass spectrometry. J. Steroid Biochem. Mol. Biol. 2013, 138:222-235.
    • (2013) J. Steroid Biochem. Mol. Biol. , vol.138 , pp. 222-235
    • Badoud, F.1    Boccard, J.2    Schweizer, C.3    Pralong, F.4    Saugy, M.5    Baume, N.6
  • 9
    • 84937161068 scopus 로고    scopus 로고
    • Evaluation of steroidomics by liquid chromatography hyphenated to mass spectrometry as a powerful analytical strategy for measuring human steroid perturbations
    • Jeanneret F., Tonoli D., Rossier M.F., Saugy M., Boccard J., Rudaz S. Evaluation of steroidomics by liquid chromatography hyphenated to mass spectrometry as a powerful analytical strategy for measuring human steroid perturbations. J. Chromatogr. A 2016, 1430:97-112.
    • (2016) J. Chromatogr. A , vol.1430 , pp. 97-112
    • Jeanneret, F.1    Tonoli, D.2    Rossier, M.F.3    Saugy, M.4    Boccard, J.5    Rudaz, S.6
  • 10
    • 34250196870 scopus 로고    scopus 로고
    • The role of UHPLC in pharmaceutical development
    • Chesnut S.M., Salisbury J.J. The role of UHPLC in pharmaceutical development. J. Sep. Sci. 2007, 30:1183-1190.
    • (2007) J. Sep. Sci. , vol.30 , pp. 1183-1190
    • Chesnut, S.M.1    Salisbury, J.J.2
  • 12
    • 79954629281 scopus 로고    scopus 로고
    • Quantification of glucuronidated and sulfated steroids in human urine by ultra-high pressure liquid chromatography quadrupole time-of-flight mass spectrometry
    • Badoud F., Grata E., Boccard J., Guillarme D., Veuthey J.L., Rudaz S., Saugy M. Quantification of glucuronidated and sulfated steroids in human urine by ultra-high pressure liquid chromatography quadrupole time-of-flight mass spectrometry. Anal. Bioanal. Chem. 2011, 400:503-516.
    • (2011) Anal. Bioanal. Chem. , vol.400 , pp. 503-516
    • Badoud, F.1    Grata, E.2    Boccard, J.3    Guillarme, D.4    Veuthey, J.L.5    Rudaz, S.6    Saugy, M.7
  • 13
    • 78650725285 scopus 로고    scopus 로고
    • Computational strategies for metabolite identification in metabolomics
    • Wishart D.S. Computational strategies for metabolite identification in metabolomics. Bioanalysis 2009, 1:1579-1596.
    • (2009) Bioanalysis , vol.1 , pp. 1579-1596
    • Wishart, D.S.1
  • 16
    • 84963938243 scopus 로고    scopus 로고
    • HPLC/MS/MS measurement of steroid conjugates: an analytical problem of olympic proportions
    • Book of Abstracts, ANYL-148
    • Bowers L.D., Sanaullah Borts D.J. HPLC/MS/MS measurement of steroid conjugates: an analytical problem of olympic proportions. 213th ACS National Meeting 1997, Book of Abstracts, ANYL-148.
    • (1997) 213th ACS National Meeting
    • Bowers, L.D.1    Sanaullah Borts, D.J.2
  • 17
    • 84963933767 scopus 로고    scopus 로고
    • Separation of substrates and closely related glucuronide metabolites using various chromatographic modes
    • Romand S., Rudaz S., Guillarme D. Separation of substrates and closely related glucuronide metabolites using various chromatographic modes. J. Chromatogr. A 2016, 1435:54-65.
    • (2016) J. Chromatogr. A , vol.1435 , pp. 54-65
    • Romand, S.1    Rudaz, S.2    Guillarme, D.3
  • 18
    • 84875123279 scopus 로고    scopus 로고
    • Liquid chromatography quadrupole time-of-flight mass spectrometry characterization of metabolites guided by the METLIN database
    • Zhu Z.J., Schultz A.W., Wang J., Johnson C.H., Yannone S.M., Patti G.J., Siuzdak G. Liquid chromatography quadrupole time-of-flight mass spectrometry characterization of metabolites guided by the METLIN database. Nat. Protoc. 2013, 8:451-460.
    • (2013) Nat. Protoc. , vol.8 , pp. 451-460
    • Zhu, Z.J.1    Schultz, A.W.2    Wang, J.3    Johnson, C.H.4    Yannone, S.M.5    Patti, G.J.6    Siuzdak, G.7
  • 19
    • 34347393895 scopus 로고    scopus 로고
    • Quantitative structure-(chromatographic) retention relationships
    • Héberger K. Quantitative structure-(chromatographic) retention relationships. J. Chromatogr. A 2007, 1158:273-305.
    • (2007) J. Chromatogr. A , vol.1158 , pp. 273-305
    • Héberger, K.1
  • 21
    • 34347393895 scopus 로고    scopus 로고
    • Quantitative structure-(chromatographic) retention relationships
    • Heberger K. Quantitative structure-(chromatographic) retention relationships. J. Chromatogr. A 2007, 1158:273-305.
    • (2007) J. Chromatogr. A , vol.1158 , pp. 273-305
    • Heberger, K.1
  • 22
    • 0003865910 scopus 로고    scopus 로고
    • Structure and Retention in Chromatography: A Chemometric Approach: 1
    • (Chromatography: Principles & Practice).
    • R. Kaliszan, Structure and Retention in Chromatography: A Chemometric Approach: 1 (Chromatography: Principles & Practice).
    • Kaliszan, R.1
  • 23
    • 4244130655 scopus 로고
    • Quantitative structure-retention relationships
    • Kaliszan R. Quantitative structure-retention relationships. Anal. Chem. 1992, 64:619A-631A.
    • (1992) Anal. Chem. , vol.64 , pp. 619A-631A
    • Kaliszan, R.1
  • 24
    • 0032517771 scopus 로고    scopus 로고
    • Prediction of liquid chromatographic retention times of steroids by three-dimensional structure descriptors and partial least squares modeling
    • Nord L.I., Fransson D., Jacobsson S.P. Prediction of liquid chromatographic retention times of steroids by three-dimensional structure descriptors and partial least squares modeling. Chemom. Intell. Lab. Syst. 1998, 44:257-269.
    • (1998) Chemom. Intell. Lab. Syst. , vol.44 , pp. 257-269
    • Nord, L.I.1    Fransson, D.2    Jacobsson, S.P.3
  • 26
    • 0000238336 scopus 로고
    • A simplex-method for function minimization
    • Nelder J.A., Mead R. A simplex-method for function minimization. Comput. J. 1965, 7:308-313.
    • (1965) Comput. J. , vol.7 , pp. 308-313
    • Nelder, J.A.1    Mead, R.2
  • 27
    • 0029841885 scopus 로고    scopus 로고
    • Parameter based methods for compound selection from chemical databases
    • Hudson B.D., Hyde R.M., Rahr E., Wood J. Parameter based methods for compound selection from chemical databases. Quant. Struct. Act. Relat. 1996, 15:285-289.
    • (1996) Quant. Struct. Act. Relat. , vol.15 , pp. 285-289
    • Hudson, B.D.1    Hyde, R.M.2    Rahr, E.3    Wood, J.4
  • 28
    • 84963938254 scopus 로고    scopus 로고
    • VolSurf+
    • VolSurf+ . http://www.moldiscovery.com.
  • 29
    • 0021871375 scopus 로고
    • A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
    • Goodford P.J. A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. J. Med. Chem. 1985, 28:849-857.
    • (1985) J. Med. Chem. , vol.28 , pp. 849-857
    • Goodford, P.J.1
  • 30
    • 72749118076 scopus 로고    scopus 로고
    • Buffer considerations for LC and LC-MS
    • Subirats X., Bosch E., Roses M. Buffer considerations for LC and LC-MS. Lc Gc N. Am. 2009, 27:1000-1004.
    • (2009) Lc Gc N. Am. , vol.27 , pp. 1000-1004
    • Subirats, X.1    Bosch, E.2    Roses, M.3
  • 31
    • 0016870630 scopus 로고
    • An algorithm for subgraph isomorphism
    • Ullmann J.R. An algorithm for subgraph isomorphism. J. ACM 1976, 23:31-42.
    • (1976) J. ACM , vol.23 , pp. 31-42
    • Ullmann, J.R.1
  • 32
    • 65749119811 scopus 로고    scopus 로고
    • Estimating classification error rate: Repeated cross-validation, repeated hold-out and bootstrap
    • Kim J.H. Estimating classification error rate: Repeated cross-validation, repeated hold-out and bootstrap. Comput. Stat. Data Anal. 2009, 53:3735-3745.
    • (2009) Comput. Stat. Data Anal. , vol.53 , pp. 3735-3745
    • Kim, J.H.1
  • 33
    • 84929593649 scopus 로고    scopus 로고
    • Steroidomic footprinting based on ultra-high performance liquid chromatography coupled with qualitative and quantitative high-resolution mass spectrometry for the evaluation of endocrine disrupting chemicals in H295R cells
    • Tonoli D., Furstenberger C., Boccard J., Hochstrasser D., Jeanneret F., Odermatt A., Rudaz S. Steroidomic footprinting based on ultra-high performance liquid chromatography coupled with qualitative and quantitative high-resolution mass spectrometry for the evaluation of endocrine disrupting chemicals in H295R cells. Chem. Res. Toxicol. 2015, 28:955-966.
    • (2015) Chem. Res. Toxicol. , vol.28 , pp. 955-966
    • Tonoli, D.1    Furstenberger, C.2    Boccard, J.3    Hochstrasser, D.4    Jeanneret, F.5    Odermatt, A.6    Rudaz, S.7
  • 34
    • 30344433431 scopus 로고    scopus 로고
    • The molecular retention mechanism in reversed-phase liquid chromatography of meso-ionic compounds by quantitative structure-retention relationships (QSRR)
    • Almeida T.M., Leitao A., Montanari M.L., Montanari C.A. The molecular retention mechanism in reversed-phase liquid chromatography of meso-ionic compounds by quantitative structure-retention relationships (QSRR). Chem. Biodivers. 2005, 2:1691-1700.
    • (2005) Chem. Biodivers. , vol.2 , pp. 1691-1700
    • Almeida, T.M.1    Leitao, A.2    Montanari, M.L.3    Montanari, C.A.4
  • 35
    • 77952772341 scopus 로고    scopus 로고
    • Extended-connectivity fingerprints
    • Rogers D., Hahn M. Extended-connectivity fingerprints. J. Chem. Inf. Model. 2010, 50:742-754.
    • (2010) J. Chem. Inf. Model. , vol.50 , pp. 742-754
    • Rogers, D.1    Hahn, M.2
  • 36
    • 84879570665 scopus 로고    scopus 로고
    • Beyond the scope of Free-Wilson analysis: building interpretable QSAR models with machine learning algorithms
    • Chen H., Carlsson L., Eriksson M., Varkonyi P., Norinder U., Nilsson I. Beyond the scope of Free-Wilson analysis: building interpretable QSAR models with machine learning algorithms. J. Chem. Inf. Model. 2013, 53:1324-1336.
    • (2013) J. Chem. Inf. Model. , vol.53 , pp. 1324-1336
    • Chen, H.1    Carlsson, L.2    Eriksson, M.3    Varkonyi, P.4    Norinder, U.5    Nilsson, I.6
  • 37
    • 68349097455 scopus 로고    scopus 로고
    • Fast log P determination by ultra-high-pressure liquid chromatography coupled with UV and mass spectrometry detections
    • Henchoz Y., Guillarme D., Martel S., Rudaz S., Veuthey J.L., Carrupt P.A. Fast log P determination by ultra-high-pressure liquid chromatography coupled with UV and mass spectrometry detections. Anal. Bioanal. Chem. 2009, 394:1919-1930.
    • (2009) Anal. Bioanal. Chem. , vol.394 , pp. 1919-1930
    • Henchoz, Y.1    Guillarme, D.2    Martel, S.3    Rudaz, S.4    Veuthey, J.L.5    Carrupt, P.A.6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.