Development and optimization of liquid chromatography (LC) separations can be time-consuming and costly, often requiring many steps, including literature research, column selection, method scouting, development, and optimization. To mitigate instrument downtime for the method development process, reduce costs, and save time, an instrument-free software modeling tool was developed. This free software allows users to select compounds from a database and instantly model separations by adjusting parameters, such as instruments\/system effects (dwell and extra column volume); temperature; and mobile phase additives. To deliver a fast, no-cost starting point. The current PFAS library contains 57 PFAS compounds and three bile acids, encompassing most analytes for major methods. This work demonstrates how selected methods were virtually developed and transferred to an LC-MS\/MS. To determine the software\u2019s ability to model separations, acceptance criteria was chosen based on a retention time window of \u00b115 seconds, selected to represent half a typical MRM window. Results show this virtual tool can be used to develop PFAS methods quickly and accurately with an improved turnaround time, optimize existing methods for the addition of new PFAS compounds, offer an on-demand consultative user experience, and greener solutions for method development.<\/p>\n","protected":false},"excerpt":{"rendered":"
Development and optimization of liquid chromatography (LC) separations can be time-consuming and costly, often requiring many steps, including literature research, column selection, method scouting, development, and optimization. To mitigate instrument downtime for the method development process, reduce costs, and save time, an instrument-free software modeling tool was developed. This free software allows users to select compounds from a database and instantly model separations by adjusting parameters, such as instruments\/system effects (dwell and extra column volume); temperature; and mobile phase additives. To deliver a fast, no-cost starting point. The current PFAS library contains 57 PFAS compounds and three bile acids, encompassing most analytes for major methods. This work demonstrates how selected methods were virtually developed and transferred to an LC-MS\/MS. To determine the software\u2019s ability to model separations, acceptance criteria was chosen based on a retention time window of \u00b115 seconds, selected to represent half a typical MRM window. Results show this virtual tool can be used to develop PFAS methods quickly and accurately with an improved turnaround time, optimize existing methods for the addition of new PFAS compounds, offer an on-demand consultative user experience, and greener solutions for method development.<\/p>\n","protected":false},"author":39,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"_kad_blocks_custom_css":"","_kad_blocks_head_custom_js":"","_kad_blocks_body_custom_js":"","_kad_blocks_footer_custom_js":"","_kadence_starter_templates_imported_post":false,"_kad_post_transparent":"","_kad_post_title":"","_kad_post_layout":"","_kad_post_sidebar_id":"","_kad_post_content_style":"","_kad_post_vertical_padding":"","_kad_post_feature":"","_kad_post_feature_position":"","_kad_post_header":false,"_kad_post_footer":false,"footnotes":""},"categories":[811],"tags":[2782],"industries-application":[],"post-badge":[],"resource-type":[],"product-library":[],"resource-technique":[],"ppma_author":[459,579,702],"class_list":["post-60739","post","type-post","status-publish","format-standard","hentry","category-posters-presentations-zh","tag-pfas"],"acf":[],"taxonomy_info":{"category":[{"value":811,"label":"Posters & Presentations"}],"post_tag":[{"value":2782,"label":"PFAS"}]},"featured_image_src_large":false,"author_info":{"display_name":"Melinda Urich","author_link":"https:\/\/discover.restek.com\/fr\/author\/melinda-urich\/"},"comment_info":0,"category_info":[{"term_id":811,"name":"Posters & Presentations","slug":"posters-presentations-zh","term_group":0,"term_taxonomy_id":811,"taxonomy":"category","description":"","parent":0,"count":118,"filter":"raw","cat_ID":811,"category_count":118,"category_description":"","cat_name":"Posters & Presentations","category_nicename":"posters-presentations-zh","category_parent":0}],"tag_info":[{"term_id":2782,"name":"PFAS","slug":"pfas","term_group":0,"term_taxonomy_id":2782,"taxonomy":"post_tag","description":"","parent":0,"count":113,"filter":"raw"}],"authors":[{"term_id":459,"user_id":39,"is_guest":0,"slug":"melinda-urich","display_name":"Melinda Urich","avatar_url":{"url":"https:\/\/discover.restek.com\/wp-content\/uploads\/people-ulrich-melinda.jpg","url2x":"https:\/\/discover.restek.com\/wp-content\/uploads\/people-ulrich-melinda.jpg"},"author_category":"1","first_name":"Melinda","last_name":"Urich","user_url":"https:\/\/www.linkedin.com\/in\/melinda-urich-997b81225\/","job_title":"","description":"Melinda \u201cMel\u201d Urich is an applications scientist in the LC Solutions department. Her primary focus is on the development of novel applications in the cannabis and food markets. In her previous role at Restek as an LC manufacturing chemist, she led the synthesis of silica, bonding of stationary phases as well as new process implementations and improvements. Mel attended Juniata College where she earned her BS in Chemistry and performed research in Atomic Force Microscopy AFM)."},{"term_id":579,"user_id":47,"is_guest":0,"slug":"jamie-l-york-phd","display_name":"Jamie L. York, PhD","avatar_url":{"url":"https:\/\/discover.restek.com\/wp-content\/uploads\/york-jamie-1000x1000-1-e1765483005988.jpg","url2x":"https:\/\/discover.restek.com\/wp-content\/uploads\/york-jamie-1000x1000-1-e1765483005988.jpg"},"author_category":"1","first_name":"Jamie","last_name":"York","user_url":"","job_title":"","description":"Jamie York is a principal scientist in the Applications Lab at Restek Corporation. She leads the development of innovative analytical methods tailored to the food, clinical, environmental, and cannabis markets. Jamie earned her PhD in chemistry from The University of Texas at Arlington, where she gained extensive expertise in a range of analytical techniques, including gas chromatography\u2013vacuum ultraviolet (GC\u2013VUV); gas chromatography\u2013mass spectrometry (GC\u2013MS); matrix-assisted laser desorption\/ionization (MALDI); and liquid chromatography\u2013 mass spectrometry (LC\u2013MS\/MS); with a research emphasis on food and environmental analysis. Today, her work focuses on complex method development and advanced sample preparation strategies to support the evolving needs of the scientific community."},{"term_id":702,"user_id":0,"is_guest":1,"slug":"justin-steimling","display_name":"Justin Steimling","avatar_url":"https:\/\/secure.gravatar.com\/avatar\/?s=96&d=mm&r=g","author_category":"1","first_name":"Justin","last_name":"Steimling","user_url":"","job_title":"","description":""}],"_links":{"self":[{"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/posts\/60739","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/users\/39"}],"replies":[{"embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/comments?post=60739"}],"version-history":[{"count":1,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/posts\/60739\/revisions"}],"predecessor-version":[{"id":60741,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/posts\/60739\/revisions\/60741"}],"wp:attachment":[{"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/media?parent=60739"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/categories?post=60739"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/tags?post=60739"},{"taxonomy":"industries-application","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/industries-application?post=60739"},{"taxonomy":"post-badge","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/post-badge?post=60739"},{"taxonomy":"resource-type","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/resource-type?post=60739"},{"taxonomy":"product-library","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/product-library?post=60739"},{"taxonomy":"resource-technique","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/resource-technique?post=60739"},{"taxonomy":"author","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/ppma_author?post=60739"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}