{"id":483,"date":"2023-06-27T00:05:59","date_gmt":"2023-06-27T00:05:59","guid":{"rendered":"https:\/\/website.prod.unilu.spikeseed.cloud\/lcsb-en\/?post_type=research-groups&#038;p=483"},"modified":"2026-07-27T14:33:11","modified_gmt":"2026-07-27T12:33:11","slug":"publications","status":"publish","type":"research-groups","link":"https:\/\/www.uni.lu\/lcsb-en\/research-groups\/environmental-cheminformatics\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"<div class=\"section py-0 static\">\n<section class=\"py-0 wp-block-unilux-blocks-free-section section\"><div class=\"container xl:max-w-screen-xl\"><!-- SecondaryNavigationMirror --><div class=\"js-secondary-nav--sticky wp-block-unilux-blocks-secondary-navigation\" id=\"6bc66919-078e-4be4-8a56-a1589137e448\">\n    <nav id=\"secondary-navigation\" role=\"navigation\" aria-label=\"Secondary menu\" class=\"secondary-nav\">\n        <button class=\"secondary-nav__button btn btn-solid--primary w-full\" aria-expanded=\"false\" aria-controls=\"secondary-navigation__list\" title=\"The selected page is Publications\" type=\"button\">\n            <span class=\"btn__name mr-auto\">Publications<\/span>\n            <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--xs\">\n                <use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-down\" \/>\n            <\/svg>\n        <\/button>\n\n        <ul id=\"secondary-navigation__list\" class=\"secondary-nav__list\">\n            <li class=\"secondary-nav__item\">\n    <a href=\"https:\/\/www.uni.lu\/lcsb-en\/research-groups\/environmental-cheminformatics\/\" target=\"\" rel=\"noreferrer noopener\" class=\"secondary-nav__link \">\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--xs\">\n            <use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\" \/>\n        <\/svg>\n        <span class=\"secondary-nav__name\">Overview<\/span>\n    <\/a>\n<\/li>\n<li class=\"secondary-nav__item\">\n    <a href=\"https:\/\/www.uni.lu\/lcsb-en\/research-groups\/environmental-cheminformatics\/research\/\" target=\"\" rel=\"noreferrer noopener\" class=\"secondary-nav__link \">\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--xs\">\n            <use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\" \/>\n        <\/svg>\n        <span class=\"secondary-nav__name\">Research<\/span>\n    <\/a>\n<\/li>\n<li class=\"secondary-nav__item\">\n    <a href=\"https:\/\/www.uni.lu\/lcsb-en\/research-groups\/environmental-cheminformatics\/publications\/\" target=\"\" rel=\"noreferrer noopener\" class=\"secondary-nav__link isactived\" aria-current=\"page\">\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--xs\">\n            <use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\" \/>\n        <\/svg>\n        <span class=\"secondary-nav__name\">Publications<\/span>\n    <\/a>\n<\/li>\n<li class=\"secondary-nav__item\">\n    <a href=\"https:\/\/www.uni.lu\/lcsb-en\/research-groups\/environmental-cheminformatics\/people\/\" target=\"\" rel=\"noreferrer noopener\" class=\"secondary-nav__link \">\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--xs\">\n            <use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\" \/>\n        <\/svg>\n        <span class=\"secondary-nav__name\">People<\/span>\n    <\/a>\n<\/li>\n<li class=\"secondary-nav__item\">\n    <a href=\"https:\/\/www.uni.lu\/lcsb-en\/research-groups\/environmental-cheminformatics\/join-us\/\" target=\"\" rel=\"noreferrer noopener\" class=\"secondary-nav__link \">\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--xs\">\n            <use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\" \/>\n        <\/svg>\n        <span class=\"secondary-nav__name\">Join us<\/span>\n    <\/a>\n<\/li>\n        <\/ul>\n    <\/nav>\n<\/div>\n<!-- end SecondaryNavigationMirror --><\/div><\/section>\n\n\n\n<section class=\"wp-block-unilux-blocks-free-section section\"><div class=\"container xl:max-w-screen-xl\">\n<h2 class=\"has-text-align-left wp-block-unilux-blocks-heading\"        id=\"recent-publications\"\n    >\nRecent publications<\/h2>\n\n\n\n<ol class=\"ulux-list\">\n<li class=\"ulux-list-item\">David A, Lennon S, Mercier F et al. (2026) Mapping the human chemical exposome for public health. Nature Medicine. DOI: <a href=\"https:\/\/doi.org\/10.1038\/s41591-026-04289-7\">10.1038\/s41591-026-04289-7<\/a><\/li>\n\n\n\n<li class=\"ulux-list-item\">Elapavalore A, Chirsir, P, Palm EH, Jakubec M, Schymanski EL (2026) pyMSscreen: An Interactive Interface for Automated Quality Control and Prescreening in Mass Spectrometry Workflows. Journal of Cheminformatics. DOI: <a href=\"https:\/\/doi.org\/10.1186\/s13321-026-01260-z\">10.1186\/s13321-026-01260-z<\/a><\/li>\n\n\n\n<li class=\"ulux-list-item\">Habchi B, Remy A, Belova L et al. (2026) Comparative assessment of screening workflows for characterizing occupational exposure to chemicals in humans: an EU-PARC interlaboratory study. Environmental Sciences Europe. DOI: <a href=\"https:\/\/doi.org\/10.1186\/s12302-026-01452-2\">10.1186\/s12302-026-01452-2<\/a><\/li>\n\n\n\n<li class=\"ulux-list-item\">Karakoltzidis A, Alygizakis N, Andersson PL et al. (2026) Early warning systems for chemical risks in Europe: methodological components for signal detection, prioritization, uncertainty management and follow-up. Environmental Sciences Europe. 38:101. DOI: <a href=\"https:\/\/doi.org\/10.1186\/s12302-026-01427-3\">10.1186\/s12302-026-01427-3<\/a><\/li>\n\n\n\n<li class=\"ulux-list-item\">Li J, Boxall A, Swan C et al. (2026) Pan-continental assessment of socioeconomic and environmental predictors of PFAS occurrence in European rivers from a harmonised monitoring study. Water Research. DOI: <a href=\"https:\/\/doi.org\/10.1016\/j.watres.2026.126481\">10.1016\/j.watres.2026.126481<\/a><\/li>\n\n\n\n<li class=\"ulux-list-item\">Schymanski EL, Raptopoulou F, Gkanali V, Vermeulen R (2026) Embrace Open, Collaborative, Discovery-based Exposomics. Environmental Science and Technology. 60(27): 18947-18950. DOI:  <a href=\"https:\/\/doi.org\/10.1021\/acs.est.6c02651\">10.1021\/acs.est.6c02651<\/a><\/li>\n\n\n\n<li class=\"ulux-list-item\">Vincent EC, Sumarah MW, Renaud JB et al. (2026) Mood Altering Waters: Multidimensional Profiling and Chiral Characterization of Antidepressants in Effluent-Impacted Waterways. Environmental Science and Technology. DOI: <a href=\"https:\/\/doi.org\/10.1021\/acs.est.6c02538\">10.1021\/acs.est.6c02538<\/a><\/li>\n<\/ol>\n\n\n\n<h2 class=\"has-text-align-left wp-block-unilux-blocks-heading\"        id=\"key-publications\"\n    >\nKey publications<\/h2>\n\n\n\n<ol class=\"ulux-list\">\n<li class=\"ulux-list-item\">Mayahi B, Palm EH, Schymanski EL (2026) Browsing FAIR Transformation Product Information with FAIR-TPs. ACS Environmental Au. 6(3): 513-522.DOI: <a href=\"https:\/\/doi.org\/10.1021\/acsenvironau.5c00314\">10.1021\/acsenvironau.5c00314<\/a><\/li>\n\n\n\n<li class=\"ulux-list-item\">Elapavalore A, Ross DH, Grou\u00e8s V, Aurich D, Krinsky AM, Kim S, Thiessen PA, Zhang J, Dodds JN, Baker ES, Bolton EE, Xu L, Schymanski EL (2025) PubChemLite Plus Collision Cross Section (CCS) Values for Enhanced Interpretation of Nontarget Environmental Data. Environmental Science &amp; Technology Letters, 12(2):166-174. DOI: <a href=\"https:\/\/doi.org\/10.1021\/acs.estlett.4c01003\">10.1021\/acs.estlett.4c01003<\/a>.<\/li>\n\n\n\n<li class=\"ulux-list-item\">Talavera And\u00fajar B, Pereira SL, Busi SB, Usnich T, Borsche M, Ertan S, Bauer P, Rolfs A, Hezzaz S, Ghelfi J, Br\u00fcggemann N, Antony P, Wilmes P, Klein C, Gr\u00fcnewald A, Schymanski EL (2024) Exploring environmental modifiers of LRRK2-associated Parkinson\u2019s disease penetrance: An exposomics and metagenomics pilot study on household dust. Environment International, 194:109151 DOI: <a href=\"https:\/\/doi.org\/10.1016\/j.envint.2024.109151\">10.1016\/j.envint.2024.109151<\/a><\/li>\n\n\n\n<li class=\"ulux-list-item\">Aurich D, Schymanski EL, de Jesus Mathias F, Thiessen PA, Pang J (2024) Revealing Chemical Trends: Insights from Data-Driven Visualization and Patent Analysis in Exposomics Research, Environmental Science &amp; Technology Letters, 11(10):1046-1052. DOI: <a href=\"https:\/\/doi.org\/10.1021\/acs.estlett.4c00560\">10.1021\/acs.estlett.4c00560<\/a><\/li>\n\n\n\n<li class=\"ulux-list-item\">Chirsir P, Palm EH, Baskaran S, Schymanski EL, Wang Z, Wolf R, Hale SE, Arp HPH (2024) Grouping strategies for assessing and managing persistent and mobile substances, Environmental Sciences Europe, 36(1):102. DOI: <a href=\"https:\/\/doi.org\/10.1186\/s12302-024-00919-4\">10.1186\/s12302-024-00919-4<\/a>.<\/li>\n\n\n\n<li class=\"ulux-list-item\">Aurich D, Diderich P, Helmus R, Schymanski EL (2023) Non-target screening of surface water samples to identify exposome-related pollutants: a case study from Luxembourg, Environmental Sciences Europe, 35(1):94. DOI: <a href=\"https:\/\/doi.org\/10.1186\/s12302-023-00805-5\">10.1186\/s12302-023-00805-5<\/a>.<\/li>\n<\/ol>\n\n\n\n<h2 class=\"has-text-align-left wp-block-unilux-blocks-heading\"        id=\"community-publications\"\n    >\nCommunity publications<\/h2>\n\n\n\n<ol class=\"ulux-list\">\n<li class=\"ulux-list-item\">Neumann S, Meier R, Wenk M, Elapavalore A, Nishioka T, Schulze T, Stravs M, Tsugawa H, Matsuda F, Schymanski EL (2026) MassBank: an Open and FAIR Mass Spectral Data Resource. Nucleic Acids Research, 54 (D1): D106-606. DOI: <a href=\"https:\/\/doi.org\/10.1093\/nar\/gkaf1193\">10.1093\/nar\/gkaf1193<\/a>.<\/li>\n\n\n\n<li class=\"ulux-list-item\">Boatman AK, Chappel JR, Kirkwood-Donelson KI, Fleming JF, Reif DM, Schymanski EL, Rager JE, Baker ES (2025) Updated Guidance for Communicating PFAS Identification Confidence with Ion Mobility Spectrometry, Environmental Science &amp; Technology, 59(33): 17711-17721. DOI: <a href=\"https:\/\/doi.org\/10.1021\/acs.est.5c01354\">10.1021\/acs.est.5c01354<\/a>.<\/li>\n\n\n\n<li class=\"ulux-list-item\">Hollender J, Schymanski EL, Ahrens L et al. (2023) NORMAN guidance on suspect and non-target screening in environmental monitoring, Environmental Sciences Europe, 35: 75. DOI: <a href=\"https:\/\/doi.org\/10.1186\/s12302-023-00779-4\">10.1186\/s12302-023-00779-4<\/a><\/li>\n\n\n\n<li class=\"ulux-list-item\">Schymanski EL, Zhang J, Thiessen PA, Chirsir P, Kondic T, Bolton EE (2023) Per-and polyfluoroalkyl substances (PFAS) in PubChem: 7 million and growing, Environmental Science and Technology 57(44), 16918-16928. DOI: <a href=\"https:\/\/doi.org\/10.1021\/acs.est.3c04855\">10.1021\/acs.est.3c04855<\/a><\/li>\n\n\n\n<li class=\"ulux-list-item\">Mohammed Taha H, (95 authors), Schymanski EL (2022) The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry, Environmental Sciences Europe, 34(1)1-26. DOI: <a href=\"https:\/\/doi.org\/10.1186\/s12302-022-00680-6\">10.1186\/s12302-022-00680-6<\/a><\/li>\n<\/ol>\n\n\n\n<h2 class=\"has-text-align-left wp-block-unilux-blocks-heading\"        id=\"preprints\"\n    >\nPreprints<\/h2>\n\n\n\n<ol class=\"ulux-list\">\n<li class=\"ulux-list-item\">Helmus R, Specker JC, Gallampois C, Schymanski EL. patRoon 3.0: Enhanced non-target analysis workflows with ion mobility separation and other major improvements. Research Square. DOI: <a href=\"https:\/\/doi.org\/10.21203\/rs.3.rs-9517980\/v1\">10.21203\/rs.3.rs-9517980\/v1<\/a><\/li>\n\n\n\n<li class=\"ulux-list-item\">Palm EH, Vorobyov M, Mayahi B, Korki H, Cheikh M, Tian S, Wishart DS, Schymanski EL. GCI-TPs: Identifying Potentially Hazardous Transformation Products of Global Chemical Inventory Compounds. ChemRxiv. DOI: <a href=\"https:\/\/doi.org\/10.26434\/chemrxiv.15005019\/v1\">10.26434\/chemrxiv.15005019\/v1<\/a><\/li>\n\n\n\n<li class=\"ulux-list-item\">Palm EH, Piras F, Izzo S, Schymanski EL. Non-target analysis of Persistent, Mobile, Toxic compounds and transformation products in drinking water in Luxembourg and surrounds. ChemRxiv. DOI: <a href=\"https:\/\/doi.org\/10.26434\/chemrxiv.15006498\/v1\">10.26434\/chemrxiv.15006498\/v1<\/a> &nbsp;<\/li>\n\n\n\n<li class=\"ulux-list-item\">Zhang G et al. Unlocking the Bile Acid Universe: Advanced Workflows and a Multidimensional Library of 280 Unique Species. bioRxiv. DOI: <a href=\"https:\/\/doi.org\/10.64898\/2026.02.18.706700\">10.64898\/2026.02.18.706700<\/a><\/li>\n<\/ol>\n\n\n\n<ul class=\"wp-block-unilux-blocks-custom-buttons btn-list\"><li class=\"wp-block-unilux-blocks-custom-button\"    aria-disabled=\"false\"\n    >\n    <a\n        role=\"link\"\n        aria-disabled=\"false\"\n                    href=\"https:\/\/orbilu.uni.lu\/simple-search?query=affil%3A%28Environmental+Cheminformatics%29&#038;lang_code=en\"\n                target=\"_blank\"\n        class=\"btn btn--secondary\"\n            >Full publication list on ORBilu<\/a>\n<\/li>\n<\/ul>\n<\/div><\/section>\n<\/div>","protected":false},"excerpt":{"rendered":"","protected":false},"author":39,"featured_media":0,"parent":479,"menu_order":0,"template":"","meta":{"featured_image_focal_point":[],"show_featured_caption":false,"ulux_newsletter_groups":"","uluxPostTitle":"Environmental Cheminformatics","uluxPrePostTitle":"Research Group","_trash_the_other_posts":false,"_price":"","_stock":"","_tribe_ticket_header":"","_tribe_default_ticket_provider":"","_tribe_ticket_capacity":"0","_ticket_start_date":"","_ticket_end_date":"","_tribe_ticket_show_description":"","_tribe_ticket_show_not_going":false,"_tribe_ticket_use_global_stock":"","_tribe_ticket_global_stock_level":"","_global_stock_mode":"","_global_stock_cap":"","_tribe_rsvp_for_event":"","_tribe_ticket_going_count":"","_tribe_ticket_not_going_count":"","_tribe_tickets_list":"[]","_tribe_ticket_has_attendee_info_fields":false},"field-of-interest":[],"organisation":[],"authorship":[39],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO Premium plugin v22.3 (Yoast SEO v22.3) - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Publications Environmental Cheminformatics - Environmental Cheminformatics - LCSB research group I 91短视频<\/title>\n<meta name=\"description\" content=\"David A, Lennon S, Mercier F et al. 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