MARCH 14 & 15 4 CONGRESS THE LABORAMA COMMUNITY: SCIENTIFIC SESSIONS The meeting point
An authorised partner of: go-jsb.com SHARPER PEAKS BETTER SEPARATIONS Available from now on! JSB Nederland Apolloweg 2B 8239 DA Lelystad Plant Stilbenoid Myocotoxin ENN A • 153K RI Compounds with EI, >40 K Increase • AI-RI Estimates for All EI Compounds 492K Retention Index (RI) Values • 347,100 Compounds, 46,954 Replicate Spectra • 40 K More Compounds than NIST 20 394K Electron Ionization (EI) Spectra NIST/EPA/NIH EI-MS LIBRARY 2023 Release 40K NEW NIST MEASURED/EVALUATED COMPOUNDS Citation New Total Wikipedia 1570 6227 EPA Tox 2969 7117 Food DB 582 4273 EU Contaminants 6263 15149 Protein Data Bank 1194 4716 Human Metabolite DB 1992 9393 PFAS 161 749 Adams (Essential Oils) 2136 2136 Plant Stilbenoid Myocotoxin ENN A Piperitol with TMS/Me Derivatives (TFA, Acetyl not shown) TMS Methyl Original Names Spectra Replicates Derivatives Stereo New: Retention Index For All Hits (Expt’l or AI-RI*) New: Expanded Compound Classes Hit List Compound/Spectrum Lookup c c ENHANCEMENTS Collections RI Averages AI-RI Estimates RI Measured COMPOUNDS SELECTED FOR ANALYTICAL RELEVANCE FULLY EVALUATED WITH DERIVATIVES, RETENTION INDICES & CLASS INFORMATION Compound Data Select Columns Mass Difference, Reverse Score, Probability, … • 153K RI Compounds with EI, >40 K Increase • AI-RI Estimates for All EI Compounds 492K Retention Index (RI) Values • 347,100 Compounds, 46,954 Replicate Spectra • 40 K More Compounds than NIST 20 394K Electron Ionization (EI) Spectra NIST/EPA/NIH EI-MS LIBRARY 2023 Release 40K NEW NIST MEASURED/EVALUATED COMPOUNDS Citation New Total Wikipedia 1570 6227 EPA Tox 2969 7117 Food DB 582 4273 EU Contaminants 6263 15149 Protein Data Bank 1194 4716 Human Metabolite DB 1992 9393 PFAS 161 749 Adams (Essential Oils) 2136 2136 Plant Stilbenoid Myocotoxin ENN A Piperitol with TMS/Me Derivatives (TFA, Acetyl not shown) TMS Methyl Original Names Spectra Replicates Derivatives Stereo New: Retention Index For All Hits (Expt’l or AI-RI*) New: Expanded Compound Classes Hit List Compound/Spectrum Lookup c c ENHANCEMENTS Collections RI Averages AI-RI Estimates RI Measured COMPOUNDS SELECTED FOR ANALYTICAL RELEVANCE FULLY EVALUATED WITH DERIVATIVES, RETENTION INDICES & CLASS INFORMATION Compound Data Select Columns Mass Difference, Reverse Score, Probability, … The NIST23 Tandem MS/MS Library contains more than 51K compounds, 60% more than the NIST20 library, with 400K precursor ions and 2.4M spectra. The NIST Tandem MS/MS Library Software includes MS/MS analysis tools: NISTMS, Hybrid Search, and MS Interpreter. • NIST/EPA/NIH Electron Ionization (EI) Mass Spectral (MS) Library • NIST non-spectral data • NIST Tandem MS/MS Library • NIST Mass Spectral Search (MS Search) Program, with AI RI estimates for all EI compounds • Hybrid Search, for compounds not found in the library and ID confirmation • NIST GC Method / Retention Index Library • MS Interpreter, with major updates and • Automated Mass Spectral Deconvolution and Identification System (AMDIS) Scan the QR code for a quotation or send an e-mail to [email protected] NIST23 includes 394K electron ionization (EI) spectra, with 347K compounds and 47K replicate spectra. That is an increase of 40K new NIST measured and evaluated compounds. NIST23 includes 492K retention index (RI) values for 153K compounds, a 40K increase and AI-RI estimates for all EI compounds. NIST23 also has expanded compound classes. NIST23 consists of new and enhanced versions of: T 0320 870 018 E [email protected] NIST23