https://chemdata.nist.gov/dokuwiki/ 2026-05-10T22:50:43+00:00 https://chemdata.nist.gov/dokuwiki/ https://chemdata.nist.gov/dokuwiki/lib/tpl/dokuwiki/images/favicon.ico text/html 2017-06-15T12:44:00+00:00 Anonymous (anonymous@undisclosed.example.com) https://chemdata.nist.gov/dokuwiki/doku.php?id=chemdata:nist17:arus&rev=1497545040&do=diff Annotated Recurrent Unidentified Spectra – ARUS (Experimental Version) We have provided 8 library files of recurring spectra found in NIST reference materials that have not been identified by NIST libraries, many of which are partly identified using our Hybrid Search methods. Those that have not been identified are simply labeled ‘Cluster nnn” – nnn is a sequence number. These are intended to assist NIST 17 users with making identifications of compounds in the our libraries. text/html 2017-06-15T12:44:00+00:00 Anonymous (anonymous@undisclosed.example.com) https://chemdata.nist.gov/dokuwiki/doku.php?id=chemdata:nist17:carnitine&rev=1497545040&do=diff Preliminary Acyl Carnitine Library An experimental Carnitine Library, extracted from runs on NIST Urine Standard Reference Materials, is provided – with each of 5 collision energies represented as a single library (NCE=20, 25, 30, 40 and 50). This is based on work presented at the ASMS 2017 Conference by Xinjian Yan “Differentiation of Acylcarnitine Isomers Based on LC-MS/MS Mass Spectra and Development of an Accurate Mass Spectral Library”. text/html 2017-06-15T12:42:00+00:00 Anonymous (anonymous@undisclosed.example.com) https://chemdata.nist.gov/dokuwiki/doku.php?id=chemdata:nist17:gcms_arus&rev=1497544920&do=diff Recurrent Unidentified Spectral Libraries There are three NIST user libraries of recurrent unidentified spectra (RUS): * PedUrine: A set of 200+ spectra from a large set of pediatric urine samples. All of these samples were derivatized with TMS after forming the ethyloxime for the non-acid carbonyl groups; the majority of this data was taken on 5% arylene-polysiloxane columns and confirmed on 5% diphenyl-polysiloxane columns. text/html 2017-05-30T12:42:00+00:00 Anonymous (anonymous@undisclosed.example.com) https://chemdata.nist.gov/dokuwiki/doku.php?id=chemdata:nist17:start&rev=1496162520&do=diff Download section Recurrent Unidentified Spectra (experimental) Library Instrument Charge Download Link Urine HCD neg [urine_hcd_neg_rec.zip] HCD pos [urine_hcd_pos_rec.zip] Ion Trap neg [urine_HR_it_neg_rec.zip] Ion Trap pos [urine_HR_it_pos_rec.zip] Plasma/Serum HCD neg [plasma_hcd_neg_rec.zip] HCD pos [plasma_hcd_pos_rec.zip] Ion Trap neg [plasma_it_neg_rec.zip] Ion Trap