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chemdata:start [2019/05/20 15:44]
chemdata:start [2020/06/29 17:24] (current)
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 +~~NOTOC~~
 +
 +
 +====== Libraries, Tools, Service ======
 +
 +
 +{{:​chemdata:​msdatacenter_ani.gif?​nolink& ​ }}This site provides information and access to NIST mass spectral data products. A variety of data products are available, including EI and tandem MS libraries (small molecule and peptide), a GC retention index collection as well as certain freely available, specialized spectral libraries. Freely available data analysis tools include AMDIS (Automated Mass Spectral Deconvolution and Identification System for GC/MS), the Mass Spectrum Interpreter (connects chemical structures with mass spectra), and the Mass Spectral Digitizer Program. Also available is a fully functional, version of NIST MS Search Program v.2.3 with a small demonstration library.
 +
 +
 +===== Libraries =====
 +
 +
 +    * <color red>​**ANNOUNCEMENT**</​color>​ - [[https://​www.nist.gov/​programs-projects/​nist20-updates-nist-tandem-and-electron-ionization-spectral-libraries|2020 Release of the NIST EI and Tandem Libraries]]. ​
 +      * NIST EI Library {{:​chemdata:​2020-nist_ei_library.pdf| flyer}}
 +      * NIST Tandem Library {{:​chemdata:​2020-nist_tandem_library.pdf| flyer}}
 +
 +    * [[:​chemdata:​nistlibs|NIST Libraries and software]] - For Users of NIST Libraries and Software
 +    * [[https://​chemdata.nist.gov/​srmd-1953-glycan/​spectra|Milk SRM/D 1953 Tandem MS library]] - On-Line library of 469 positive and negative MS2 spectra of 74 oligosaccharides derived from human milk NIST reference material.
 +    * [[http://​chemdata.nist.gov/​glycan/​|On-Line Glycan MS/MS Library]] - Web version of the NIST Glycan Mass Spectral Reference Library
 +    * [[http://​peptide.nist.gov/​|NIST Peptide MS Libraries]] – Nearly 3.8 million MS/MS Spectra for multiple biological species
 +    * [[:​chemdata:​msms|NIST 20 Tandem MS Library]]- Library of tandem mass spectra for both ion-trap and variable-energy collision cell fragmentation
 +    * [[:​chemdata:​ridatabase|NIST 17 GC Method / Retention Index MS Library]]- Extensive collection of GC retention indices with method information
 +    * [[:​chemdata:​epatandem-library|EPA Tandem Mass Spectrometry Library]] – Starter library of environmentally relevant compounds
 +    * [[:​chemdata:​dart-library|DART Forensics Library]] – A library of in-source fragmentation spectra of DART-generated ions
 +    * [[:​chemdata:​glycan-library|Glycan MS/MS Library]] – A library of 209 glycans (includes MS Search software and 16,421 glycan spectra extracted from the NIST 17 Tandem Library)
 +    * [[:​chemdata:​arus|ARUS]] - Annotated Recurrent Unidentified Spectra (ARUS ) Libraries for Analysis
 +
 +    ​
 +
 +===== Tools =====
 +
 +
 +    * [[:​chemdata:​interpreter|Mass Spectrum Interpreter]] – <color red>​Major New Release – February 2019 (v. 3.4). </​color>​Information and downloads for version 3.4 of this program which connects mass spectral peaks to their probable chemical structure origin (EI and MS/MS, both nominal and accurate mass).
 +    * [[:​chemdata:​nist17|NIST MS Software and Data]] - updates, demo, documentation,​ MSPepSearch,​ Lib2NIST, RUS libraries and support programs.
 +    * [[:​chemdata:​amdis|AMDIS]] – computer program that extracts spectra for individual components in a GC/MS data file (Instructions for using AMDIS with MS Search – <color red>​11-25-2019</​color>​)
 +    * [[:​chemdata:​digitizer|Mass Spectrum Digitizer Program]] – a tutorial on how to use the program (includes program download) that allows the digitization of graphical spectra
 +    * [[:​chemdata:​glycocalc|The NIST Glyco Mass Calculator]] - a tool to aid in the analysis of glycoforms
 +    * [[:​chemdata:​dimedr|DIMEDR]] - A Novel Algorithm for Agglomerating Incongruent LC-MS Metabolomics Datasets.
 +
 +
 +===== Other Products and Services =====
 +
 +
 +    * Where to Get NIST Databases. Databases are available only through [[:​chemdata:​distributors|Distributors]]
 +    * [[http://​www.nist.gov/​mml/​bmd/​data/​index.cfm|Mass Spectrometry Data Center]] – NIST home page of the group responsible for this site
 +    * [[http://​webbook.nist.gov/​chemistry/​|NIST Chemistry WebBook]] – site with a diverse collection of data including electron ionization (EI) mass spectra
 +
 +
 +===== Interlaboratory Study =====
 +
 +
 +    * [[:​chemdata:​glyco_call|Glycans from IgG]]
 +
 +
 +----