{"id":1006,"date":"2020-01-08T15:57:08","date_gmt":"2020-01-08T23:57:08","guid":{"rendered":"http:\/\/faculty.washington.edu\/libinxu\/?page_id=1006"},"modified":"2020-07-05T11:27:24","modified_gmt":"2020-07-05T18:27:24","slug":"ccs-database-ccsbase","status":"publish","type":"page","link":"https:\/\/faculty.washington.edu\/libinxu\/ccs-database-ccsbase\/","title":{"rendered":"CCS Database and Prediction"},"content":{"rendered":"\n<p>We have assembled a comprehensive collision cross section (CCS) database covering a wide range of chemical space, such as small molecules, drugs, metabolites, lipids, peptides, carbohydrates, etc. The CCS measurements in the database were made on a variety of instruments (both drift tube and traveling wave) using nitrogen as the drift gas. The instrument platform and method for each CCS measurement are specified for each entry for user\u2019s reference. Using this database, we have built a high-performance and comprehensive machine learning-based CCS prediction model on diverse chemical structures. To allow easy access of the database and the prediction model, we have assembled the combined CCS database and the prediction model into a convenient web interface at <a rel=\"noreferrer noopener\" aria-label=\"https:\/\/CCSbase.net (opens in a new tab)\" href=\"https:\/\/CCSbase.net\" target=\"_blank\">https:\/\/CCSbase.net<\/a>.<\/p>\n\n\n\n<p><strong><a href=\"https:\/\/ccsbase.net\/query\" target=\"_blank\" rel=\"noreferrer noopener\" aria-label=\"Interactive visualization and query of the comprehensive CCS database (opens in a new tab)\">Interactive visualization and query of the comprehensive CCS database<\/a>:<\/strong><\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" width=\"1024\" height=\"611\" src=\"https:\/\/faculty.washington.edu\/libinxu\/wordpress\/wp-content\/uploads\/2020\/01\/CCSbase-1024x611.png\" alt=\"\" class=\"wp-image-1007\" srcset=\"https:\/\/faculty.washington.edu\/libinxu\/wordpress\/wp-content\/uploads\/2020\/01\/CCSbase-1024x611.png 1024w, https:\/\/faculty.washington.edu\/libinxu\/wordpress\/wp-content\/uploads\/2020\/01\/CCSbase-300x179.png 300w, https:\/\/faculty.washington.edu\/libinxu\/wordpress\/wp-content\/uploads\/2020\/01\/CCSbase-768x458.png 768w, https:\/\/faculty.washington.edu\/libinxu\/wordpress\/wp-content\/uploads\/2020\/01\/CCSbase-624x372.png 624w, https:\/\/faculty.washington.edu\/libinxu\/wordpress\/wp-content\/uploads\/2020\/01\/CCSbase.png 1744w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p><strong><a rel=\"noreferrer noopener\" aria-label=\"Comprehensive CCS prediction using SMILE structure (opens in a new tab)\" href=\"https:\/\/ccsbase.net\/predictions\" target=\"_blank\">High-performance CCS prediction using SMILE structure<\/a>:<\/strong><br><\/p>\n\n\n\n<div class=\"wp-block-image\"><figure class=\"aligncenter is-resized\"><img loading=\"lazy\" src=\"https:\/\/faculty.washington.edu\/libinxu\/wordpress\/wp-content\/uploads\/2020\/01\/CCSbase_prediction-1024x387.png\" alt=\"\" class=\"wp-image-1008\" width=\"549\" height=\"207\" srcset=\"https:\/\/faculty.washington.edu\/libinxu\/wordpress\/wp-content\/uploads\/2020\/01\/CCSbase_prediction-1024x387.png 1024w, https:\/\/faculty.washington.edu\/libinxu\/wordpress\/wp-content\/uploads\/2020\/01\/CCSbase_prediction-300x113.png 300w, https:\/\/faculty.washington.edu\/libinxu\/wordpress\/wp-content\/uploads\/2020\/01\/CCSbase_prediction-768x290.png 768w, https:\/\/faculty.washington.edu\/libinxu\/wordpress\/wp-content\/uploads\/2020\/01\/CCSbase_prediction-624x236.png 624w, https:\/\/faculty.washington.edu\/libinxu\/wordpress\/wp-content\/uploads\/2020\/01\/CCSbase_prediction.png 1420w\" sizes=\"(max-width: 549px) 100vw, 549px\" \/><\/figure><\/div>\n","protected":false},"excerpt":{"rendered":"<p>We have assembled a comprehensive collision cross section (CCS) database covering a wide range of chemical space, such as small molecules, drugs, metabolites, lipids, peptides, carbohydrates, etc. The CCS measurements in the database were made on a variety of instruments (both drift tube and traveling wave) using nitrogen as the drift gas. The instrument platform [&hellip;]<\/p>\n","protected":false},"author":3,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/faculty.washington.edu\/libinxu\/wp-json\/wp\/v2\/pages\/1006"}],"collection":[{"href":"https:\/\/faculty.washington.edu\/libinxu\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/faculty.washington.edu\/libinxu\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/faculty.washington.edu\/libinxu\/wp-json\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/faculty.washington.edu\/libinxu\/wp-json\/wp\/v2\/comments?post=1006"}],"version-history":[{"count":11,"href":"https:\/\/faculty.washington.edu\/libinxu\/wp-json\/wp\/v2\/pages\/1006\/revisions"}],"predecessor-version":[{"id":1094,"href":"https:\/\/faculty.washington.edu\/libinxu\/wp-json\/wp\/v2\/pages\/1006\/revisions\/1094"}],"wp:attachment":[{"href":"https:\/\/faculty.washington.edu\/libinxu\/wp-json\/wp\/v2\/media?parent=1006"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}