{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,3]],"date-time":"2026-11-03T16:08:42Z","timestamp":1793722122029,"version":"4.6.1"},"reference-count":113,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2022,12,1]],"date-time":"2022-12-01T00:00:00Z","timestamp":1669852800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2022,12,1]],"date-time":"2022-12-01T00:00:00Z","timestamp":1669852800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2022,12,1]],"date-time":"2022-12-01T00:00:00Z","timestamp":1669852800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2022,12,1]],"date-time":"2022-12-01T00:00:00Z","timestamp":1669852800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,12,1]],"date-time":"2022-12-01T00:00:00Z","timestamp":1669852800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2022,12,1]],"date-time":"2022-12-01T00:00:00Z","timestamp":1669852800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,12,1]],"date-time":"2022-12-01T00:00:00Z","timestamp":1669852800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Chromatography A"],"published-print":{"date-parts":[[2022,12]]},"DOI":"10.1016\/j.chroma.2022.463627","type":"journal-article","created":{"date-parts":[[2022,11,3]],"date-time":"2022-11-03T13:32:58Z","timestamp":1667482378000},"page":"463627","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":9,"special_numbering":"C","title":["Prediction of surface excess adsorption and retention factors in reversed-phase liquid chromatography from molecular dynamics simulations"],"prefix":"10.1016","volume":"1685","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1023-9050","authenticated-orcid":false,"given":"Fabrice","family":"Gritti","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6064-7605","authenticated-orcid":false,"given":"Nicole","family":"Trebel","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5628-5557","authenticated-orcid":false,"given":"Alexandra","family":"H\u00f6ltzel","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2826-2833","authenticated-orcid":false,"given":"Ulrich","family":"Tallarek","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.chroma.2022.463627_bib0001","series-title":"Practical HPLC Method Development, 2nd Ed","author":"Snyder","year":"1997"},{"key":"10.1016\/j.chroma.2022.463627_bib0002","series-title":"HPLC Method Development for Pharmaceuticals, Vol 8","author":"Ahuja","year":"2007"},{"key":"10.1016\/j.chroma.2022.463627_bib0003","series-title":"HPLC For Pharmaceutical Scientists","author":"Kazakevich","year":"2007"},{"key":"10.1016\/j.chroma.2022.463627_bib0004","first-page":"36","article-title":"Current challenges and future prospects in chromatographic method development for pharmaceutical research","volume":"95","author":"Mattrey","year":"2017","journal-title":"TrAC"},{"key":"10.1016\/j.chroma.2022.463627_bib0005","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1016\/S0021-9673(00)93816-0","article-title":"Solvophobic interactions in liquid chromatography with nonpolar stationary phases","volume":"125","author":"Horvath","year":"1976","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0006","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/0021-9673(95)00907-8","article-title":"Revisionist look at solvophobic driving forces in reversed-phase liquid chromatography III. comparison of the behavior of nonpolar and polar solutes","volume":"724","author":"Carr","year":"1996","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0007","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.chroma.2005.09.082","article-title":"Critical contribution of nonlinear chromatography to the understanding of retention mechanism in reversed-phase liquid chromatography","volume":"1099","author":"Gritti","year":"2005","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0008","doi-asserted-by":"crossref","first-page":"60","DOI":"10.1016\/j.chroma.2013.02.040","article-title":"Molecular simulation studies of reversed-phase liquid chromatography","volume":"1287","author":"Lindsey","year":"2013","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0009","doi-asserted-by":"crossref","first-page":"3672","DOI":"10.1021\/acs.jpcc.8b11983","article-title":"Molecular dynamics study of the relation between analyte retention and surface diffusion in reversed-phase liquid chromatography","volume":"123","author":"Rybka","year":"2019","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.chroma.2022.463627_bib0010","doi-asserted-by":"crossref","first-page":"175","DOI":"10.1016\/S0021-9673(02)00731-8","article-title":"Computerized design of separation strategies by reversed-phase liquid chromatography: development of drylab software","volume":"965","author":"Molnar","year":"2002","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0011","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/S0021-9673(02)00066-3","article-title":"Computer-assisted optimization in the development of a high performance liquid chromatographic method for the analysis of kava pyrones in piper methysticum preparations","volume":"948","author":"Schmidt","year":"2002","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0012","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1016\/j.chroma.2006.04.073","article-title":"Retention modelling in ternary solvent-strength gradient elution reversed-phase chromatography using 30\u00a0mm columns","volume":"11216","author":"Euerby","year":"2006","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0013","doi-asserted-by":"crossref","first-page":"7816","DOI":"10.1016\/j.chroma.2009.09.043","article-title":"Rapid high performance liquid chromatography method development with high prediction accuracy, using 5\u00a0cm long narrow bore columns packed with sub-2\u00a0\u03bcm particles and design space computer modeling","volume":"1216","author":"Fekete","year":"2009","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0014","first-page":"1190","article-title":"A quality-by-design methodology for rapid LC method development, Part I","volume":"26","author":"Swartz","year":"2008","journal-title":"LC-GC North America"},{"key":"10.1016\/j.chroma.2022.463627_bib0015","first-page":"1","article-title":"Process optimization using design of experiments","volume":"21","author":"Porter","year":"1997","journal-title":"Pharm. Technol."},{"key":"10.1016\/j.chroma.2022.463627_bib0016","doi-asserted-by":"crossref","first-page":"590","DOI":"10.1016\/j.jpba.2017.05.006","article-title":"An overview of experimental designs in HPLC method development and validation","volume":"147","author":"Sahua","year":"2018","journal-title":"J. Pharm. Biomed. Anal."},{"key":"10.1016\/j.chroma.2022.463627_bib0017","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1016\/j.chroma.2005.02.018","article-title":"Development of an inorganic cations retention model in ion chromatography by means of artificial neural networks with different two-phase training algorithms","volume":"1085","author":"Bolanca","year":"2005","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0018","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1016\/j.chroma.2007.03.108","article-title":"Quantitative structure\u2013(chromatographic) retention relationships","volume":"1158","author":"Heberger","year":"2007","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0019","doi-asserted-by":"crossref","first-page":"207","DOI":"10.1016\/S0021-9673(02)01919-2","article-title":"Numerical determination of the competitive isotherm of enantiomers","volume":"986","author":"Felinger","year":"2003","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0020","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1016\/S0021-9673(03)01185-3","article-title":"Comparison between adsorption isotherm determination techniques and overloaded band profiles on four batches of monolithic columns","volume":"1012","author":"Cavazzini","year":"2003","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0021","series-title":"Fundamentals of Preparative and Nonlinear 492 Chromatography, 2nd ed","author":"Guiochon","year":"2006"},{"key":"10.1016\/j.chroma.2022.463627_bib0022","doi-asserted-by":"crossref","first-page":"5653","DOI":"10.1021\/acs.analchem.0c05078","article-title":"Perspective on the future approaches to predict retention in liquid chromatography","volume":"93(14)","author":"Gritti","year":"2021","journal-title":"Anal. Chem."},{"key":"10.1016\/j.chroma.2022.463627_bib0023","first-page":"2","article-title":"Harmonization of experimental methods used to measure the true hold-up volume of liquid chromatography columns","volume":"40(11)","author":"Gritti","year":"2022","journal-title":"LC-GC North America"},{"key":"10.1016\/j.chroma.2022.463627_bib0024","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1016\/S0021-9673(01)83779-1","article-title":"Theory of solvent disturbance peaks and experimental determination of thermodynamic dead-volume in column liquid chromatography","volume":"349","author":"Knox","year":"1985","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0025","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1093\/chromsci\/31.8.317","article-title":"Thermodynamic definition of HPLC dead volume","volume":"31","author":"Kazakhevich","year":"1993","journal-title":"J. Chromatogr. Sci."},{"key":"10.1016\/j.chroma.2022.463627_bib0026","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1093\/chromsci\/33.6.321","article-title":"Study of the excess adsorption of the eluent components on different reversed-phase adsorbents","volume":"33","author":"Kazakhevich","year":"1995","journal-title":"J. Chromatogr. Sci."},{"key":"10.1016\/j.chroma.2022.463627_bib0027","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1016\/j.chroma.2007.04.024","article-title":"Thermodynamics of adsorption of binary aqueous organic liquid mixtures on a RPLC adsorbent","volume":"1155","author":"Gritti","year":"2007","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0028","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1016\/j.chroma.2017.02.003","article-title":"Using the fundamentals of adsorption to understand peak distortion due to strong solvent effect in hydrophilic interaction chromatography","volume":"1489","author":"Gritti","year":"2017","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0029","doi-asserted-by":"crossref","first-page":"50","DOI":"10.1016\/j.chroma.2014.03.004","article-title":"The distortion of gradient profiles in reversed-phase liquid chromatography","volume":"1340","author":"Gritti","year":"2014","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0030","doi-asserted-by":"crossref","first-page":"66","DOI":"10.1016\/j.chroma.2014.04.010","article-title":"Separations by gradient elution: why are steep gradient profiles distorted and what is their impact on resolution in reversed-phase liquid chromatography","volume":"1344","author":"Gritti","year":"2014","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0031","doi-asserted-by":"crossref","first-page":"96","DOI":"10.1016\/j.chroma.2014.06.030","article-title":"Calculated and experimental chromatograms for distorted gradients and non-linear solvation strength retention models","volume":"1356","author":"Gritti","year":"2014","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0032","doi-asserted-by":"crossref","first-page":"52","DOI":"10.1016\/j.chroma.2015.05.002","article-title":"Method transfer from high-pressure liquid chromatography to ultra-high-pressure liquid chromatography. II. temperature and pressure effects","volume":"1401","author":"Asberg","year":"2015","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0033","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1016\/j.chroma.2016.06.036","article-title":"A fundamental study of the impact of pressure on the adsorption mechanism in reversed-phase liquid chromatography","volume":"1457","author":"Asberg","year":"2016","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0034","doi-asserted-by":"crossref","first-page":"4704","DOI":"10.1016\/j.chroma.2010.05.018","article-title":"Modeling of thermal processes in very high pressure liquid chromatography for column immersed in a water bath: application of the selected models","volume":"1217","author":"Kostka","year":"2010","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0035","doi-asserted-by":"crossref","first-page":"6732","DOI":"10.1016\/j.chroma.2011.07.105","article-title":"A study on retention \u201cprojection\u201d as a supplementary means for compound identification by liquid chromatography\u2013mass spectrometry capable of predicting retention with different gradients, flow rates, and instruments","volume":"1218","author":"Boswell","year":"2011","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0036","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1007\/BF00647061","article-title":"Linear solvation energy relations","volume":"14","author":"Taft","year":"1985","journal-title":"J. Solution Chem."},{"key":"10.1016\/j.chroma.2022.463627_bib0037","doi-asserted-by":"crossref","first-page":"2971","DOI":"10.1021\/ac00291a049","article-title":"Study of retention processes in reversed-phase high-performance liquid chromatography by the use of the solvatochromic comparison method","volume":"57","author":"Sadek","year":"1985","journal-title":"Anal. Chem."},{"key":"10.1016\/j.chroma.2022.463627_bib0038","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0021-9673(01)01472-8","article-title":"Comparative study of the linear solvation energy relationship, linear solvent strength theory, and typical-conditions model for retention prediction in reversed-phase liquid chromatography","volume":"965","author":"Wang","year":"2002","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0039","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1016\/S0021-9673(99)00464-1","article-title":"Global linear solvation energy relationships for retention prediction in reversed-phase liquid chromatography","volume":"848","author":"Wang","year":"1999","journal-title":"J. Chromatogr. A"},{"issue":"1126","key":"10.1016\/j.chroma.2022.463627_bib0040","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1016\/j.chroma.2006.06.074","article-title":"The chemical interpretation and practice of linear solvation energy relationships in chromatography","author":"Vitha","year":"2006","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0041","doi-asserted-by":"crossref","first-page":"313","DOI":"10.1016\/S0021-9673(01)88547-2","article-title":"Structure-retention correlation in liquid chromatography","volume":"550","author":"Hanai","year":"1991","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0042","doi-asserted-by":"crossref","first-page":"3212","DOI":"10.1021\/cr068412z","article-title":"QSRR: quantitative structure-(chromatographic) retention relationships","volume":"107","author":"Kaliszan","year":"2007","journal-title":"Chem. Rev."},{"key":"10.1016\/j.chroma.2022.463627_bib0043","doi-asserted-by":"crossref","first-page":"417","DOI":"10.1016\/0021-9673(93)80812-M","article-title":"Quantitative structure-retention relationships applied to reversed-phase high-performance liquid chromatography","volume":"656","author":"Kaliszan","year":"1993","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0044","doi-asserted-by":"crossref","first-page":"13","DOI":"10.1016\/j.aca.2013.08.025","article-title":"Quantitative structure-retention relationships models for prediction of high performance liquid chromatography retention time of small molecules: endogenous metabolites and banned compounds","volume":"797","author":"Kaliszan","year":"2013","journal-title":"Anal. Chim. Acta"},{"key":"10.1016\/j.chroma.2022.463627_bib0045","first-page":"20","article-title":"Retention index prediction using quantitative structure-retention relationships for improving structure identification in nontargeted metabolomics","volume":"1000","author":"Wen","year":"2018","journal-title":"Anal. Chem."},{"key":"10.1016\/j.chroma.2022.463627_bib0046","first-page":"352","article-title":"Molecular modeling and prediction accuracy in quantitative structure-retention relationship calculations for chromatography","volume":"105","author":"Amos","year":"2018","journal-title":"TrAC"},{"key":"10.1016\/j.chroma.2022.463627_bib0047","first-page":"9876","article-title":"Molecular descriptor subset selection in theoretical peptide quantitative structure-retention relationship model development using nature-inspired optimization algorithms","volume":"87","author":"Z\u0306uvela","year":"2015","journal-title":"Chem. Rev."},{"key":"10.1016\/j.chroma.2022.463627_bib0048","doi-asserted-by":"crossref","first-page":"94","DOI":"10.1016\/j.jpba.2016.01.055","article-title":"Exploiting non-linear relationships between retention time and molecular structure of peptides originating from proteomes and comparing three multivariate approaches","volume":"127","author":"Z\u0306uvela","year":"2016","journal-title":"J. Pharm. Biomed. Anal."},{"key":"10.1016\/j.chroma.2022.463627_bib0049","doi-asserted-by":"crossref","first-page":"3674","DOI":"10.1021\/acs.chemrev.8b00246","article-title":"Column characterization and selection systems in reversed-phase high-performance liquid chromatography","volume":"119","author":"Z\u0306uvela","year":"2019","journal-title":"Chem. Rev."},{"key":"10.1016\/j.chroma.2022.463627_bib0050","first-page":"625","article-title":"Computer-assisted simulation and optimisation of retention in ion chromatography","volume":"80","author":"Ng","year":"2016","journal-title":"TrAC"},{"key":"10.1016\/j.chroma.2022.463627_bib0051","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1016\/j.chroma.2017.05.044","article-title":"Use of dual-filtering to create training sets leading to improved accuracy in quantitative structure-retention relationships modelling for hydrophilic interaction liquid chromatographic systems","volume":"1507","author":"Taraji","year":"2017","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0052","doi-asserted-by":"crossref","first-page":"20","DOI":"10.1016\/j.aca.2017.09.041","article-title":"Chemometric-assisted method development in hydrophilic interaction liquid chromatography: a review","volume":"1000","author":"Taraji","year":"2018","journal-title":"Anal. Chim. Acta"},{"key":"10.1016\/j.chroma.2022.463627_bib0053","doi-asserted-by":"crossref","first-page":"228","DOI":"10.1021\/acs.analchem.0c04190","article-title":"Prediction of analyte retention time in liquid chromatography","volume":"93","author":"Haddad","year":"2021","journal-title":"Anal. Chem."},{"key":"10.1016\/j.chroma.2022.463627_bib0054","doi-asserted-by":"crossref","first-page":"1746","DOI":"10.1002\/jssc.202000060","article-title":"Current status of retention time prediction in metabolite identification","volume":"43","author":"Witting","year":"2020","journal-title":"J. Sep. Sci."},{"key":"10.1016\/j.chroma.2022.463627_bib0055","doi-asserted-by":"crossref","first-page":"615","DOI":"10.1002\/mas.21488","article-title":"Peptide retention time prediction","volume":"36","author":"Moruz","year":"2017","journal-title":"Mass Spectrom. Rev."},{"key":"10.1016\/j.chroma.2022.463627_bib0056","doi-asserted-by":"crossref","first-page":"2","DOI":"10.1016\/j.chroma.2015.07.023","article-title":"Descriptors for ions and ion-pairs for use in linear free energy relationships","volume":"1430","author":"Abraham","year":"2016","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0057","doi-asserted-by":"crossref","first-page":"5488","DOI":"10.1039\/C6AN01520D","article-title":"Computer assisted liquid chromatographic method development for the separation of therapeutic proteins","volume":"141","author":"Tyteca","year":"2016","journal-title":"Analyst"},{"key":"10.1016\/j.chroma.2022.463627_bib0058","doi-asserted-by":"crossref","first-page":"4816","DOI":"10.1039\/C6AN00919K","article-title":"Predictive chromatography of peptides and proteins as a complementary tool for proteomics","volume":"141","author":"Tarasova","year":"2016","journal-title":"Analyst"},{"key":"10.1016\/j.chroma.2022.463627_bib0059","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1002\/jssc.201501023","article-title":"Chromatographic methods enabling the characterization of stationary phases and retention prediction in high-performance liquid chromatography and supercritical fluid chromatography","volume":"39","author":"Sykora","year":"2016","journal-title":"J. Sep. Sci."},{"key":"10.1016\/j.chroma.2022.463627_bib0060","doi-asserted-by":"crossref","first-page":"13.14.1","DOI":"10.1002\/0471250953.bi1314s31","article-title":"Predicting peptide retention times for proteomics","volume":"31","author":"Krokhin","year":"2010","journal-title":"Curr. Protoc. Bioinform."},{"key":"10.1016\/j.chroma.2022.463627_bib0061","doi-asserted-by":"crossref","first-page":"529","DOI":"10.3724\/SP.J.1123.2010.00529","article-title":"Prediction of peptide retention time in reversed-phase liquid chromatography and its application in protein identification","volume":"28","author":"Liu","year":"2010","journal-title":"Chin. J. Chromatogr."},{"key":"10.1016\/j.chroma.2022.463627_bib0062","doi-asserted-by":"crossref","first-page":"835","DOI":"10.1002\/pmic.200800544","article-title":"Predictions of peptides\u2019 retention times in reversed-phase liquid chromatography as a new supportive tool to improve protein identification in proteomics","volume":"9","author":"Kaliszan","year":"2009","journal-title":"Proteomics"},{"key":"10.1016\/j.chroma.2022.463627_bib0063","doi-asserted-by":"crossref","first-page":"151","DOI":"10.2174\/157341208785161290","article-title":"Computer-assisted optimization of liquid chromatography separations of drugs and related substances","volume":"4","author":"Baczek","year":"2008","journal-title":"Curr. Pharm. Anal."},{"key":"10.1016\/j.chroma.2022.463627_bib0064","doi-asserted-by":"crossref","first-page":"787","DOI":"10.1002\/pmic.200700692","article-title":"Informatics for peptide retention properties in proteomic LC-MS","volume":"8","author":"Shinoda","year":"2008","journal-title":"Proteomics"},{"key":"10.1016\/j.chroma.2022.463627_bib0065","doi-asserted-by":"crossref","first-page":"164","DOI":"10.1016\/j.aca.2007.09.014","article-title":"Review on modelling aspects in reversed-phase liquid chromatographic quantitative structure-retention relationships","volume":"602","author":"Put","year":"2007","journal-title":"Anal. Chim. Acta"},{"key":"10.1016\/j.chroma.2022.463627_bib0066","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1016\/j.aca.2006.07.028","article-title":"Models and objective functions for the optimisation of selectivity in reversed-phase liquid chromatography","volume":"579","author":"Garca-lvarez Coque","year":"2006","journal-title":"Anal. Chim. Acta"},{"key":"10.1016\/j.chroma.2022.463627_bib0067","first-page":"3","article-title":"Current strategies for prediction of retention in high-performance liquid chromatography","volume":"656","author":"Lochm\u00fcller","year":"1993","journal-title":"Anal. Chim. Acta"},{"key":"10.1016\/j.chroma.2022.463627_bib0068","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1016\/S0021-9673(01)89136-6","article-title":"Computer-assisted retention prediction for high-performance liquid chromatography in the ion-exchange mode","volume":"485","author":"Baba","year":"1989","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0069","doi-asserted-by":"crossref","first-page":"113187","DOI":"10.1016\/j.jpba.2020.113187","article-title":"Study of chromatographic behavior of antibiotic drugs and their metabolites based on quantitative structure-retention relationships with the use of HPLC-DAD","volume":"184","author":"Walczak-Skierska","year":"2020","journal-title":"J. Pharm. Biomed. Anal."},{"key":"10.1016\/j.chroma.2022.463627_bib0070","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1016\/j.chroma.2006.06.003","article-title":"Chain conformation and solvent partitioning in reversed-phase liquid chromatography: monte carlo simulations for various water\/methanol concentrations","volume":"1126","author":"Zhang","year":"2006","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0071","doi-asserted-by":"crossref","first-page":"6551","DOI":"10.1021\/ac0705115","article-title":"Retention mechanism in reversed-phase liquid chromatography: a molecular perspective","volume":"79","author":"Rafferty","year":"2007","journal-title":"Anal. Chem."},{"key":"10.1016\/j.chroma.2022.463627_bib0072","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1016\/j.fluid.2015.05.040","article-title":"A new view on surface diffusion from molecular dynamics simulations of solute mobility at chromatographic interfaces","volume":"407","author":"Rybka","year":"2016","journal-title":"Fluid Phase Equilib."},{"key":"10.1016\/j.chroma.2022.463627_bib0073","doi-asserted-by":"crossref","first-page":"17907","DOI":"10.1021\/acs.jpcc.7b04746","article-title":"Surface diffusion of aromatic hydrocarbon analytes in reversed-phase liquid chromatography","volume":"121","author":"Rybka","year":"2017","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.chroma.2022.463627_bib0074","doi-asserted-by":"crossref","first-page":"2094","DOI":"10.1002\/cphc.201700231","article-title":"Single-molecule and ensemble diffusivities in individual nanopores with spatially dependent mobility","volume":"18","author":"Rybka","year":"2017","journal-title":"Chemphyschem"},{"key":"10.1016\/j.chroma.2022.463627_bib0075","doi-asserted-by":"crossref","first-page":"21617","DOI":"10.1021\/acs.jpcc.9b06160","article-title":"Stationary-phase contributions to surface diffusion in reversed-phase liquid chromatography: chain length versus ligand density","volume":"123","author":"Rybka","year":"2019","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.chroma.2022.463627_bib0076","doi-asserted-by":"crossref","first-page":"4765","DOI":"10.1039\/b807492e","article-title":"Solvent structures of mixed water\/acetonitrile mixtures at chromatographic interfaces from computer simulations","volume":"10","author":"Braun","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.chroma.2022.463627_bib0077","doi-asserted-by":"crossref","first-page":"18610","DOI":"10.1039\/C8CP02899K","article-title":"From in silica to in silico: retention thermodynamics at solid-liquid interfaces","volume":"20","author":"El Hage","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.chroma.2022.463627_bib0078","doi-asserted-by":"crossref","first-page":"4600","DOI":"10.1021\/acs.jpclett.7b01966","article-title":"Molecular mechanisms underlying solute retention at heterogeneous interfaces","volume":"8","author":"El Hage","year":"2017","journal-title":"J. Phys. Chem. Lett."},{"key":"10.1016\/j.chroma.2022.463627_bib0079","doi-asserted-by":"crossref","first-page":"112","DOI":"10.1016\/j.chroma.2014.11.087","article-title":"The relative importance of the adsorption and partitioning mechanisms in hydrophilic interaction liquid chromatography","volume":"1376","author":"Gritti","year":"2015","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0080","doi-asserted-by":"crossref","first-page":"1000309","DOI":"10.4172\/2157-7064.1000309","article-title":"Retention mechanism in hydrophilic interaction liquid chromatography new insights revealed from the combination of chromatographic and molecular dynamics data","volume":"6","author":"Gritti","year":"2015","journal-title":"J. Chromatogr. Sep. Tech."},{"key":"10.1016\/j.chroma.2022.463627_bib0081","doi-asserted-by":"crossref","first-page":"460991","DOI":"10.1016\/j.chroma.2020.460991","article-title":"Morphology-transport relationships in liquid chromatography: application to method development in size exclusion chromatography","volume":"1620","author":"Gritti","year":"2020","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0082","doi-asserted-by":"crossref","first-page":"16460","DOI":"10.1021\/jp105272q","article-title":"Microstructure and hydrogen bonding in water-acetonitrile mixtures","volume":"114","author":"Mountain","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.chroma.2022.463627_bib0083","doi-asserted-by":"crossref","first-page":"3923","DOI":"10.1021\/jp3083562","article-title":"Molecular dynamics simulation of water-acetonitrile mixtures in a silica slit","volume":"117","author":"Mountain","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.chroma.2022.463627_bib0084","doi-asserted-by":"crossref","first-page":"169","DOI":"10.1051\/sfn\/201112009","article-title":"Force fields and molecular dynamics simulations","volume":"12","author":"Gonzalez","year":"2011","journal-title":"Collection SFN"},{"key":"10.1016\/j.chroma.2022.463627_bib0085","doi-asserted-by":"crossref","first-page":"2336","DOI":"10.1021\/acs.jpcc.1c10137","article-title":"Solute sorption, diffusion, and advection in macro-mesoporous materials: toward a realistic bottom-up simulation strategy","volume":"126","author":"Tallarek","year":"2022","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.chroma.2022.463627_bib0086","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0021-9673(00)81964-0","article-title":"Adsorption from liquid mixtures and liquid chromatography","volume":"239","author":"Riedo","year":"1982","journal-title":"J. Chromatogr."},{"key":"10.1016\/j.chroma.2022.463627_bib0087","doi-asserted-by":"crossref","first-page":"259","DOI":"10.1016\/S0021-9673(01)91378-0","article-title":"Role of organic modifier sorption on retention phenomena in reversed-phase liquid chromatography","volume":"199","author":"McCormick","year":"1980","journal-title":"J. Chromatogr."},{"key":"10.1016\/j.chroma.2022.463627_bib0088","doi-asserted-by":"crossref","first-page":"2249","DOI":"10.1021\/ac50064a005","article-title":"Distribution phenomena of mobile-phase components and determination of dead volume in reversed-phase liquid chromatography","volume":"52","author":"McCormick","year":"1980","journal-title":"Anal. Chem."},{"key":"10.1016\/j.chroma.2022.463627_bib0089","doi-asserted-by":"crossref","first-page":"461958","DOI":"10.1016\/j.chroma.2021.461958","article-title":"Insights from molecular simulations about dead time markers in reversed-phase liquid chromatography","volume":"1640","author":"Trebel","year":"2021","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0090","doi-asserted-by":"crossref","first-page":"10919","DOI":"10.1021\/la062285k","article-title":"Testing a two-state model of nanoconfined liquids: conformational equilibrium of ethylene glycol in amorphous silica pores","volume":"22","author":"Gulmen","year":"2006","journal-title":"Langmuir"},{"key":"10.1016\/j.chroma.2022.463627_bib0091","doi-asserted-by":"crossref","first-page":"2569","DOI":"10.1021\/jp972543+","article-title":"Transferable potentials for phase equilibria. 1. united atom description of n-alkanes","volume":"102","author":"Martin","year":"1998","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.chroma.2022.463627_bib0092","doi-asserted-by":"crossref","first-page":"18974","DOI":"10.1021\/jp0504827","article-title":"Transferable potentials for phase equilibria. 7. primary, secondary, and tertiary amines, nitroalkanes and nitrobenzene, nitriles, amides, pyridine, and pyrimidine","volume":"109","author":"Wick","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.chroma.2022.463627_bib0093","doi-asserted-by":"crossref","first-page":"6269","DOI":"10.1021\/j100308a038","article-title":"The missing term in effective pair potentials","volume":"91","author":"Berendsen","year":"1987","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.chroma.2022.463627_bib0094","doi-asserted-by":"crossref","first-page":"671","DOI":"10.1002\/jcc.21367","article-title":"CHARMM general force field CGenFF: a force field for drug-like molecules compatible with the charmm all-atom additive biological force fields","volume":"31","author":"Vanommeslaeghe","year":"2010","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.chroma.2022.463627_bib0095","doi-asserted-by":"crossref","first-page":"4256","DOI":"10.1021\/acs.jced.8b00757","article-title":"Monte carlo simulations of fluid phase equilibria and interfacial properties for water\/alkane mixtures: an assesment of nonpolarizable water models and of departures from the lorentz-berthelot combining rules","volume":"63","author":"Xue","year":"2018","journal-title":"J. Chem. Eng. Data"},{"key":"10.1016\/j.chroma.2022.463627_bib0096","doi-asserted-by":"crossref","first-page":"6251","DOI":"10.1002\/anie.201201096","article-title":"A molecular dynamics study on the partitioning mechanism in hydrophilic interaction chromatography","volume":"51","author":"Melnikov","year":"2012","journal-title":"Angew. Chem. Int. Ed."},{"key":"10.1016\/j.chroma.2022.463627_bib0097","doi-asserted-by":"crossref","first-page":"2203","DOI":"10.1016\/j.chroma.2011.02.012","article-title":"Mobile phase effects in reversed-phase chromatography: a comparison of acetonitrile\/water and methanol\/water solvents as studied by moleculoar simulations","volume":"1218","author":"Rafferty","year":"2011","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0098","doi-asserted-by":"crossref","first-page":"9183","DOI":"10.1016\/j.chroma.2011.10.043","article-title":"Retention mechanism for polycyclic aromatic hydrocarbons in reversed-phase liquid chromatography with monomeric stationary phases","volume":"1223","author":"Rafferty","year":"2011","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0099","doi-asserted-by":"crossref","first-page":"10208","DOI":"10.1021\/jp071721o","article-title":"Adsorption of acridine orange at a C8,18\/water\/acetonitrile interface","volume":"111","author":"Fouqueau","year":"2007","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.chroma.2022.463627_bib0100","doi-asserted-by":"crossref","first-page":"8850","DOI":"10.1021\/ac402123a","article-title":"How ternary mobile phases allow tuning of analyte retention in hydrophilic interaction liquid chromatography","volume":"85","author":"Melnikov","year":"2013","journal-title":"Anal. Chem."},{"key":"10.1016\/j.chroma.2022.463627_bib0101","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1016\/j.chroma.2013.04.055","article-title":"Comparison between the intra-particle diffusivity in the hydrophilic interaction chromatography and reversed phase liquid chromatography modes. impact on the column efficiency","volume":"1297","author":"Gritti","year":"2013","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0102","doi-asserted-by":"crossref","first-page":"90","DOI":"10.1016\/j.chroma.2015.07.073","article-title":"Determination of the solvent density profiles across mesopores of silica-C18 bonded phases in contact with acetonitrile\/water mixtures: a semi-empirical approach","volume":"1410","author":"Gritti","year":"2015","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0103","doi-asserted-by":"crossref","first-page":"435","DOI":"10.1021\/ct700301q","article-title":"Gromacs 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation","volume":"4","author":"Hess","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.chroma.2022.463627_bib0104","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","article-title":"Gromacs: high performance molecular simulations through multi-level parallelism from laptops to supercomputers","volume":"1\u20132","author":"Abraham","year":"2015","journal-title":"SoftwareX"},{"key":"10.1016\/j.chroma.2022.463627_bib0105","doi-asserted-by":"crossref","first-page":"640","DOI":"10.1038\/nature04162","article-title":"Interfaces and the driving force of hydrophobic assembly","volume":"437","author":"Chandler","year":"2005","journal-title":"Nature"},{"key":"10.1016\/j.chroma.2022.463627_bib0106","doi-asserted-by":"crossref","first-page":"11320","DOI":"10.1021\/acs.jpcb.1c06732","article-title":"Consequences of cylindrical pore geometry for interfacial phenomena in reversed-phase liquid chromatography","volume":"125","author":"Trebel","year":"2021","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.chroma.2022.463627_bib0107","doi-asserted-by":"crossref","first-page":"20","DOI":"10.1016\/j.chroma.2008.07.038","article-title":"Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation: II. effects on solute retention","volume":"1204","author":"Rafferty","year":"2008","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0108","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1016\/S0021-9673(02)02084-8","article-title":"Determination of single component isotherms and affinity energy distribution by chromatography","volume":"988","author":"Gritti","year":"2003","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0109","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1016\/S0021-9673(03)00489-8","article-title":"Effect of the mobile phase composition on the isotherm parameters and the high concentration band profiles in reversed-phase liquid chromatography","volume":"995","author":"Gritti","year":"2006","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_bib0110","doi-asserted-by":"crossref","first-page":"5726","DOI":"10.1021\/ac0301752","article-title":"Surface heterogeneity of six commercial brands of end-capped C18-bonded silica. RPLC separations","volume":"75","author":"Gritti","year":"2003","journal-title":"Anal. Chem."},{"key":"10.1016\/j.chroma.2022.463627_bib0111","doi-asserted-by":"crossref","first-page":"4257","DOI":"10.1021\/ac0580058","article-title":"Adsorption mechanism in RPLC. effect of the nature of the organic modifier","volume":"77","author":"Gritti","year":"2005","journal-title":"Anal. Chem."},{"key":"10.1016\/j.chroma.2022.463627_bib0112","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1016\/S0021-9673(03)00970-1","article-title":"Band splitting in overloaded isocratic elution chromatography II. new competitive adsorption isotherms","volume":"1008","author":"Gritti","year":"2003","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.chroma.2022.463627_sbref0113","doi-asserted-by":"crossref","DOI":"10.1021\/acs.jpcb.2c04924","article-title":"Confinement effects on distribution and transport of neutral solutes in a small hydrophobic nanopore","author":"Trebel","year":"2022","journal-title":"J. Phys. Chem. B"}],"container-title":["Journal of Chromatography A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0021967322008184?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0021967322008184?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,9,19]],"date-time":"2025-09-19T06:23:23Z","timestamp":1758263003000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0021967322008184"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,12]]},"references-count":113,"alternative-id":["S0021967322008184"],"URL":"https:\/\/doi.org\/10.1016\/j.chroma.2022.463627","relation":{},"ISSN":["0021-9673"],"issn-type":[{"value":"0021-9673","type":"print"}],"subject":[],"published":{"date-parts":[[2022,12]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Prediction of surface excess adsorption and retention factors in reversed-phase liquid chromatography from molecular dynamics simulations","name":"articletitle","label":"Article Title"},{"value":"Journal of Chromatography A","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.chroma.2022.463627","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2022 Elsevier B.V. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"463627"}}