{"id":279094,"date":"2026-06-23T00:16:00","date_gmt":"2026-06-23T04:16:00","guid":{"rendered":"https:\/\/news-you-need.com\/index.php\/2026\/06\/23\/artificial-intelligence-evaluates-chemical-spectra-in-minutes\/"},"modified":"2026-06-23T00:25:20","modified_gmt":"2026-06-23T04:25:20","slug":"artificial-intelligence-evaluates-chemical-spectra-in-minutes","status":"publish","type":"post","link":"https:\/\/news-you-need.com\/index.php\/2026\/06\/23\/artificial-intelligence-evaluates-chemical-spectra-in-minutes\/","title":{"rendered":"Artificial intelligence evaluates chemical spectra in minutes"},"content":{"rendered":"

Artificial intelligence evaluates chemical spectra in minutes<\/a><\/p>\n

https:\/\/www.chemeurope.com\/en\/news\/1188991\/artificial-intelligence-evaluates-chemical-spectra-in-minutes.html<\/a><\/p>\n

Publish Date: 2026-06-23 00:16:00<\/a><\/p>\n

Source Domain: www.chemeurope.com<\/a><\/p>\n

Determining which substance has actually been produced in a test tube or flask is one of the central tasks of chemistry. Particularly in the case of complex or novel compounds, however, this can be extremely time-consuming, even for experienced specialists. A research team from Friedrich Schiller University Jena, Helmholtz-Zentrum Berlin for Materials and Energy, the Helmholtz Institute for Polymers in Energy Applications Jena and the Swiss software company Zakodium S\u00e1rl has now developed an artificial intelligence (AI) system that proposes suitable molecular structures from the raw data of spectroscopic measurements and assesses their plausibility. The system is openly accessible and has been presented in the journal Nature Communications.\u00a0<\/p>\n

Why structure elucidation is so challenging<\/h2>\n

\u201cAnyone who synthesises a molecule must also prove its chemical structure,\u201d says Dr Kevin Jablonka of the University of Jena. He adds: \u201cTo do this, chemists typically use analytical techniques such as nuclear magnetic resonance (NMR) spectroscopy, infrared spectroscopy and mass spectrometry. Each of these methods provides clues about the structure, but often only to a limited extent. The many individual measurement signals therefore form a kind of chemical puzzle that must be solved correctly.\u201d<\/p>\n

Structure analysis is often particularly challenging for novel molecules that have never been described before, especially because measurement data obtained in practice are frequently less than ideal. \u201cImpurities in a substance can generate their own signals or overlap with the signals of the target compound,\u201d explains Jablonka. \u201cThis is where our system has a particular strength: for proton NMR spectra, which are routinely measured very frequently, it can cope with impurities present in real samples.\u201d<\/p>\n

How SECS works<\/h2>\n

\u201cThe new system, SECS,…<\/p>\n

Source<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

Artificial intelligence evaluates chemical spectra in minutes https:\/\/www.chemeurope.com\/en\/news\/1188991\/artificial-intelligence-evaluates-chemical-spectra-in-minutes.html Publish Date: 2026-06-23 00:16:00 Source Domain: www.chemeurope.com…<\/p>\n","protected":false},"author":1,"featured_media":279096,"comment_status":"closed","ping_status":"","sticky":false,"template":"","format":"standard","meta":{"fifu_image_url":"https:\/\/img.chemie.de\/Portal\/News\/6a38e41893d4f_55GFx6jH9_.jpg?tr=w-5863,h-4397,cm-extract,x-0,y-0:n-xzoom","fifu_image_alt":"","footnotes":""},"categories":[14],"tags":[],"class_list":["post-279094","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-artificial-intelligence"],"_links":{"self":[{"href":"https:\/\/news-you-need.com\/index.php\/wp-json\/wp\/v2\/posts\/279094"}],"collection":[{"href":"https:\/\/news-you-need.com\/index.php\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/news-you-need.com\/index.php\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/news-you-need.com\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/news-you-need.com\/index.php\/wp-json\/wp\/v2\/comments?post=279094"}],"version-history":[{"count":1,"href":"https:\/\/news-you-need.com\/index.php\/wp-json\/wp\/v2\/posts\/279094\/revisions"}],"predecessor-version":[{"id":279097,"href":"https:\/\/news-you-need.com\/index.php\/wp-json\/wp\/v2\/posts\/279094\/revisions\/279097"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/news-you-need.com\/index.php\/wp-json\/wp\/v2\/media\/279096"}],"wp:attachment":[{"href":"https:\/\/news-you-need.com\/index.php\/wp-json\/wp\/v2\/media?parent=279094"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/news-you-need.com\/index.php\/wp-json\/wp\/v2\/categories?post=279094"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/news-you-need.com\/index.php\/wp-json\/wp\/v2\/tags?post=279094"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}