{"id":60929,"date":"2025-11-07T21:08:43","date_gmt":"2025-11-07T21:08:43","guid":{"rendered":"https:\/\/discover.restek.com\/?p=60929"},"modified":"2026-01-08T14:22:50","modified_gmt":"2026-01-08T14:22:50","slug":"the-development-of-a-virtual-liquid-chromatography-method-development-tool-4","status":"publish","type":"post","link":"https:\/\/discover.restek.com\/fr\/posters-presentations\/gnot5342\/the-development-of-a-virtual-liquid-chromatography-method-development-tool-4","title":{"rendered":"The Development of a Virtual Liquid Chromatography Method Development Tool"},"content":{"rendered":"\n<p class=\"wp-block-paragraph\">The development and optimization of liquid chromatography (LC) separations can be time-consuming and costly, often requiring a number of steps, including literature research, column selection, method scouting, method development, and method optimization. In an effort to eliminate these steps, an instrument-free, software modeling tool that gives users the ability to select compounds from a database and instantly model a separation on different column phases was developed.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Optimization of the model can be performed while maintaining critical pair separations by adjusting for instrument\/system effects (e.g., dwell volume and extra column volume), mobile phase preferences, number of gradient steps, and more. The initial database consists of a Drugs of Abuse (DoA) library containing approximately 250 compounds with plans to continually expand the utility.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">A modeled chromatogram and instrument-ready conditions are automatically generated and can be further optimized by users. During software development, the acceptance criteria for retention time agreement between wet-lab and modeled values was set at +\/- 15 seconds. This range was chosen because it represents a typical MRM window. In the most complex portion of the verification, 704 retention time data points were collected in total for the 25 compounds used in the evaluation. Only 13 data points exceeded the+\/- 15 second window with no compounds missing acceptance criteria by more than five seconds, giving an overall pass rate of 98.2%.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">For LC method developers, novices, and experts who either lack the expertise, or the time, to develop separations quickly and accurately, this free tool can be used to deliver a fast, no-cost starting point for method development and optimization. This novel, virtual method development software can improve turnaround time, increase throughput to existing methods, and offer an on-demand consultative user experience.<\/p>\n\n\n\n<div data-wp-interactive=\"core\/file\" class=\"wp-block-file\"><object data-wp-bind--hidden=\"!state.hasPdfPreview\" hidden class=\"wp-block-file__embed\" data=\"https:\/\/discover.restek.com\/wp-content\/uploads\/poster-hplc-2023-dev-usage-virtual-lc-method-dev-tool.pdf\" type=\"application\/pdf\" style=\"width:100%;height:600px\" aria-label=\"Embed of poster-hplc-2023-dev-usage-virtual-lc-method-dev-tool.\"><\/object><a id=\"wp-block-file--media-e7bd4403-8254-43bf-ae09-2e7c144e0b94\" href=\"https:\/\/discover.restek.com\/wp-content\/uploads\/poster-hplc-2023-dev-usage-virtual-lc-method-dev-tool.pdf\">poster-hplc-2023-dev-usage-virtual-lc-method-dev-tool<\/a><a href=\"https:\/\/discover.restek.com\/wp-content\/uploads\/poster-hplc-2023-dev-usage-virtual-lc-method-dev-tool.pdf\" class=\"wp-block-file__button wp-element-button\" download aria-describedby=\"wp-block-file--media-e7bd4403-8254-43bf-ae09-2e7c144e0b94\">Download<\/a><\/div>\n","protected":false},"excerpt":{"rendered":"<p>The development and optimization of liquid chromatography (LC) separations can be time-consuming and costly, often requiring a number of steps, including literature research, column selection, method scouting, method development, and method optimization. In an effort to eliminate these steps, an instrument-free, software modeling tool that gives users the ability to select compounds from a database and instantly model a separation on different column phases was developed.<\/p>\n<p>Optimization of the model can be performed while maintaining critical pair separations by adjusting for instrument\/system effects (e.g., dwell volume and extra column volume), mobile phase preferences, number of gradient steps, and more. The initial database consists of a Drugs of Abuse (DoA) library containing approximately 250 compounds with plans to continually expand the utility.<\/p>\n<p>A modeled chromatogram and instrument-ready conditions are automatically generated and can be further optimized by users. During software development, the acceptance criteria for retention time agreement between wet-lab and modeled values was set at +\/- 15 seconds. This range was chosen because it represents a typical MRM window. In the most complex portion of the verification, 704 retention time data points were collected in total for the 25 compounds used in the evaluation. Only 13 data points exceeded the+\/- 15 second window with no compounds missing acceptance criteria by more than five seconds, giving an overall pass rate of 98.2%.<\/p>\n<p>For LC method developers, novices, and experts who either lack the expertise, or the time, to develop separations quickly and accurately, this free tool can be used to deliver a fast, no-cost starting point for method development and optimization. This novel, virtual method development software can improve turnaround time, increase throughput to existing methods, and offer an on-demand consultative user experience.<\/p>\n","protected":false},"author":31,"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":[12],"tags":[],"industries-application":[],"post-badge":[],"resource-type":[],"product-library":[],"resource-technique":[],"ppma_author":[451,459,579,702],"class_list":["post-60929","post","type-post","status-publish","format-standard","hentry","category-posters-presentations"],"acf":[],"taxonomy_info":{"category":[{"value":12,"label":"Posters &amp; Presentations"}]},"featured_image_src_large":false,"author_info":{"display_name":"Diego L\u00f3pez","author_link":"https:\/\/discover.restek.com\/fr\/author\/diego-lopez\/"},"comment_info":0,"category_info":[{"term_id":12,"name":"Posters &amp; Presentations","slug":"posters-presentations","term_group":0,"term_taxonomy_id":12,"taxonomy":"category","description":"","parent":0,"count":118,"filter":"raw","cat_ID":12,"category_count":118,"category_description":"","cat_name":"Posters &amp; Presentations","category_nicename":"posters-presentations","category_parent":0}],"tag_info":false,"authors":[{"term_id":451,"user_id":31,"is_guest":0,"slug":"diego-lopez","display_name":"Diego L\u00f3pez","avatar_url":{"url":"https:\/\/discover.restek.com\/wp-content\/uploads\/people-lopez-diego.jpg","url2x":"https:\/\/discover.restek.com\/wp-content\/uploads\/people-lopez-diego.jpg"},"author_category":"1","first_name":"Diego","last_name":"L\u00f3pez","user_url":"","job_title":"","description":"Diego is the product manager for sample preparation at Restek Corporation. He has over 10 years of experience in liquid chromatography for both chiral and achiral separations and holds a PhD in chemistry from The University of Texas at Arlington."},{"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\/60929","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\/31"}],"replies":[{"embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/comments?post=60929"}],"version-history":[{"count":1,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/posts\/60929\/revisions"}],"predecessor-version":[{"id":60935,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/posts\/60929\/revisions\/60935"}],"wp:attachment":[{"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/media?parent=60929"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/categories?post=60929"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/tags?post=60929"},{"taxonomy":"industries-application","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/industries-application?post=60929"},{"taxonomy":"post-badge","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/post-badge?post=60929"},{"taxonomy":"resource-type","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/resource-type?post=60929"},{"taxonomy":"product-library","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/product-library?post=60929"},{"taxonomy":"resource-technique","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/resource-technique?post=60929"},{"taxonomy":"author","embeddable":true,"href":"https:\/\/discover.restek.com\/fr\/wp-json\/wp\/v2\/ppma_author?post=60929"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}