{"id":1802,"date":"2025-07-01T08:29:36","date_gmt":"2025-07-01T06:29:36","guid":{"rendered":"https:\/\/wissen.science-and-fun.de\/chemistry\/?p=1802"},"modified":"2025-09-26T07:07:46","modified_gmt":"2025-09-26T05:07:46","slug":"13c-chemical-shift-calculations","status":"publish","type":"post","link":"https:\/\/wissen.science-and-fun.de\/chemistry\/2025\/07\/01\/13c-chemical-shift-calculations\/","title":{"rendered":"13C chemical shift calculations"},"content":{"rendered":"

Previously, I’ve offered a simple increment system for various aromatic systems within my spectroscopic tools. Now, I’ve fulfilled a long-held desire and created my own method for calculating [13]C chemical shifts for all types of organic compounds. The basis is my devised DCode, an alternative to HOSE code. Crucially, the DCode is stereoselective from the outset. This means it can account for stereochemistry.
\nI’ve created a repository on GitHub. Simply click the >>link<\/a><< and read the ReadMe.md. I’ve implemented a Jupyter Notebook, which is quite easy to use. To avoid the need for building your own environment, I’ve also uploaded the entire system to mybinder.org. Just click the >>link<\/a><< and get started. Don’t worry; you’ll be assigned your own session. I have no way of seeing what you calculate.
\nIf you use the system, I’d appreciate your feedback.<\/p>\n","protected":false},"excerpt":{"rendered":"

Previously, I’ve offered a simple increment system for various aromatic systems within my spectroscopic tools. Now, I’ve fulfilled a long-held desire and created my own method for calculating [13]C chemical shifts for all types of organic compounds. The basis is my devised DCode, an alternative to HOSE code. Crucially, the DCode is stereoselective from the … <\/p>\n

Continue reading<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"wprm-recipe-roundup-name":"","wprm-recipe-roundup-description":"","jetpack_post_was_ever_published":false,"_jetpack_newsletter_access":"","_jetpack_dont_email_post_to_subs":false,"_jetpack_newsletter_tier_id":0,"_jetpack_memberships_contains_paywalled_content":false,"_jetpack_memberships_contains_paid_content":false,"footnotes":"","jetpack_publicize_message":"","jetpack_publicize_feature_enabled":true,"jetpack_social_post_already_shared":true,"jetpack_social_options":{"image_generator_settings":{"template":"highway","default_image_id":0,"font":"","enabled":false},"version":2}},"categories":[5,4],"tags":[130,129,99],"class_list":["post-1802","post","type-post","status-publish","format-standard","hentry","category-nmr","category-spectroscopy","tag-calculation","tag-chemical-shift","tag-nmr","item-wrap"],"yoast_head":"\n13C chemical shift calculations - 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