Enhancing LC×LC separations through multi-task Bayesian optimization.

Autor: Boelrijk J; AI4Science Lab, Informatics Institute, University of Amsterdam, Amsterdam, Science Park 904, 1098 XH, The Netherlands; AMLab, Informatics Institute, University of Amsterdam, Amsterdam, Science Park 904, 1098 XH, The Netherlands. Electronic address: jim.boelrijk@gmail.com., Molenaar SRA; Division of Bioanalytical Chemistry, Amsterdam Institute of Molecular and Life Sciences, De Boelelaan 1085, Amsterdam, 1081 HV, The Netherlands; Analytical Chemistry Group, Van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Amsterdam, Science Park 904, 1098 XH, The Netherlands., Bos TS; Division of Bioanalytical Chemistry, Amsterdam Institute of Molecular and Life Sciences, De Boelelaan 1085, Amsterdam, 1081 HV, The Netherlands; Analytical Chemistry Group, Van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Amsterdam, Science Park 904, 1098 XH, The Netherlands., Dahlseid TA; Department of Chemistry, Gustavus Adolphus College, Saint Peter, MN 56082, United States., Ensing B; AI4Science Lab, Informatics Institute, University of Amsterdam, Amsterdam, Science Park 904, 1098 XH, The Netherlands; Computational Chemistry Group, Van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Amsterdam, Science Park 904, 1098 XH, The Netherlands., Stoll DR; Department of Chemistry, Gustavus Adolphus College, Saint Peter, MN 56082, United States., Forré P; AI4Science Lab, Informatics Institute, University of Amsterdam, Amsterdam, Science Park 904, 1098 XH, The Netherlands; AMLab, Informatics Institute, University of Amsterdam, Amsterdam, Science Park 904, 1098 XH, The Netherlands., Pirok BWJ; AI4Science Lab, Informatics Institute, University of Amsterdam, Amsterdam, Science Park 904, 1098 XH, The Netherlands; Analytical Chemistry Group, Van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Amsterdam, Science Park 904, 1098 XH, The Netherlands. Electronic address: bob.pirok@uva.nl.

Publikováno v: Journal of chromatography. A [J Chromatogr A] 2024 Jul 05; Vol. 1726, pp. 464941. Date of Electronic Publication: 2024 May 03.

Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data.

Autor: Boelrijk J; AI4Science Lab, University of Amsterdam, Amsterdam, The Netherlands. j.h.m.boelrijk@uva.nl.; Institute for Informatics, University of Amsterdam, Amsterdam, The Netherlands. j.h.m.boelrijk@uva.nl., van Herwerden D; Van't Hoff Institute for Molecular Sciences (HIMS), University of Amsterdam, Amsterdam, The Netherlands., Ensing B; AI4Science Lab, University of Amsterdam, Amsterdam, The Netherlands.; Computational Chemistry Group, Van't Hoff Institute for Molecular Sciences (HIMS), Amsterdam, The Netherlands., Forré P; AI4Science Lab, University of Amsterdam, Amsterdam, The Netherlands.; Institute for Informatics, University of Amsterdam, Amsterdam, The Netherlands., Samanipour S; Van't Hoff Institute for Molecular Sciences (HIMS), University of Amsterdam, Amsterdam, The Netherlands. s.samanipour@uva.nl.; UvA Data Science Center, University of Amsterdam, Amsterdam, The Netherlands. s.samanipour@uva.nl.; Queensland Alliance for Environmental Health Sciences (QAEHS), The University of Queensland, Woolloongabba, Australia. s.samanipour@uva.nl.

Publikováno v: Journal of cheminformatics [J Cheminform] 2023 Feb 24; Vol. 15 (1), pp. 28. Date of Electronic Publication: 2023 Feb 24.

Chemometric Strategies for Fully Automated Interpretive Method Development in Liquid Chromatography.

Autor: Bos TS; Division of Bioanalytical Chemistry, Amsterdam Institute of Molecular and Life Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1085, 1081HVAmsterdam, The Netherlands.; Centre for Analytical Sciences Amsterdam (CASA), Science Park 904, 1098XHAmsterdam, The Netherlands., Boelrijk J; AMLab, Informatics Institute, University of Amsterdam, Science Park 904, 1098 XHAmsterdam, The Netherlands.; Centre for Analytical Sciences Amsterdam (CASA), Science Park 904, 1098XHAmsterdam, The Netherlands.; AI4Science Lab, University of Amsterdam, Science Park 904, 1098XHAmsterdam, The Netherlands., Molenaar SRA; Analytical Chemistry Group, Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098XHAmsterdam, The Netherlands.; Centre for Analytical Sciences Amsterdam (CASA), Science Park 904, 1098XHAmsterdam, The Netherlands., van 't Veer B; Analytical Chemistry Group, Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098XHAmsterdam, The Netherlands.; Centre for Analytical Sciences Amsterdam (CASA), Science Park 904, 1098XHAmsterdam, The Netherlands., Niezen LE; Analytical Chemistry Group, Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098XHAmsterdam, The Netherlands.; Centre for Analytical Sciences Amsterdam (CASA), Science Park 904, 1098XHAmsterdam, The Netherlands., van Herwerden D; Analytical Chemistry Group, Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098XHAmsterdam, The Netherlands.; Centre for Analytical Sciences Amsterdam (CASA), Science Park 904, 1098XHAmsterdam, The Netherlands., Samanipour S; Analytical Chemistry Group, Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098XHAmsterdam, The Netherlands.; Centre for Analytical Sciences Amsterdam (CASA), Science Park 904, 1098XHAmsterdam, The Netherlands., Stoll DR; Department of Chemistry, Gustavus Adolphus College, Saint Peter, 56082Minnesota, United States., Forré P; AMLab, Informatics Institute, University of Amsterdam, Science Park 904, 1098 XHAmsterdam, The Netherlands.; AI4Science Lab, University of Amsterdam, Science Park 904, 1098XHAmsterdam, The Netherlands., Ensing B; AI4Science Lab, University of Amsterdam, Science Park 904, 1098XHAmsterdam, The Netherlands.; Computational Chemistry Group, Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098XHAmsterdam, The Netherlands., Somsen GW; Division of Bioanalytical Chemistry, Amsterdam Institute of Molecular and Life Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1085, 1081HVAmsterdam, The Netherlands.; Centre for Analytical Sciences Amsterdam (CASA), Science Park 904, 1098XHAmsterdam, The Netherlands., Pirok BWJ; Analytical Chemistry Group, Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098XHAmsterdam, The Netherlands.; Centre for Analytical Sciences Amsterdam (CASA), Science Park 904, 1098XHAmsterdam, The Netherlands.; AI4Science Lab, University of Amsterdam, Science Park 904, 1098XHAmsterdam, The Netherlands.; Department of Chemistry, Gustavus Adolphus College, Saint Peter, 56082Minnesota, United States.

Publikováno v: Analytical chemistry [Anal Chem] 2022 Nov 22; Vol. 94 (46), pp. 16060-16068. Date of Electronic Publication: 2022 Nov 01.

Physicochemical modelling of the retention mechanism of temperature-responsive polymeric columns for HPLC through machine learning algorithms.

Autor: Bandini, Elena¹ (AUTHOR) elena.bandini@ugent.be, Castellano Ontiveros, Rodrigo² (AUTHOR), Kajtazi, Ardiana¹ (AUTHOR), Eghbali, Hamed³ (AUTHOR), Lynen, Frédéric¹ (AUTHOR)

Publikováno v: Journal of Cheminformatics. 6/21/2024, Vol. 16 Issue 1, p1-12. 12p.

Approaches to Accelerate Liquid Chromatography Method Development in the Laboratory Using Chemometrics and Machine Learning.

Autor: van Henten, Gerben B.^1,2, Bos, Tijmen S.^1,2, Pirok, Bob W. J.^1,2

Publikováno v: LC-GC Europe. Jun2023, Vol. 36 Issue 6, p202-211. 10p.