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chemdata:start [2014/03/06 10:56]
admin [Other Products and Services]
chemdata:start [2020/03/12 16:31] (current)
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-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.2.0f with a small demonstration library.+{{:​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.with a small demonstration library.
  
  
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-    * [[http://www.nist.gov/srd/nist1a.cfm|NIST/EPA/NIH Mass Spectral Database]] – The product ​of a multiyear, comprehensive evaluation ​and expansion ​of the world'​s most widely used mass spectral ​reference ​library of electron ionization spectra+    * [[:​chemdata:​nistlibs|NIST Libraries and software]] - For Users of NIST Libraries and Software 
-    * [[http://​peptide.nist.gov/​|NIST Peptide ​Databases]] – Nearly ​million MS/MS Spectra for multiple biological species +    * [[https://chemdata.nist.gov/srmd-1953-glycan/spectra|Milk SRM/D 1953 Tandem MS library]] - <color red>​**New!** ​ </​color>​ On-Line library ​of 469 positive ​and negative MS2 spectra ​of 74 oligosaccharides derived from human milk NIST reference ​material. 
-    * [[:​chemdata:​msms12|NIST 12 MS/MS Database]]- Library of tandem mass spectra for both ion-trap and variable-energy collision cell fragmentation +    * [[http://​chemdata.nist.gov/​glycan/​|On-Line Glycan MS/MS Library]] - Web version of the NIST Glycan Mass Spectral Reference Library 
-    * [[:​chemdata:​ridatabase|NIST ​11 GC Method / Retention Index Database]]- Extensive collection of GC retention indices with method information+    * [[http://​peptide.nist.gov/​|NIST Peptide ​MS Libraries]] – Nearly ​3.8 million MS/MS Spectra for multiple biological species 
 +    * [[:​chemdata:​msms|NIST 17 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:​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:​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 Urine Analysis
  
 +    ​
  
 ===== Tools ===== ===== Tools =====
  
  
-    * [[:​chemdata:​ms-search|NIST MS Search Program]] - what's new, software ​updates, demo, documentation and support programs. +    * [[:​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:​amdis|AMDIS]] – computer program that extracts spectra for individual components in a GC/MS data file +    * [[:​chemdata:​nist17|NIST MS Software and Data]] - updates, demo, documentation, MSPepSearch,​ Lib2NIST, RUS libraries ​and support programs. 
-    * [[:​chemdata:​interpreter|Mass Spectrum Interpreter]] – information and downloads ​for version 2 of this program which predicts fragmentation based on structures and correlates ​with mass spectra (EI and MS/MS)+    * [[:​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:​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:​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.
  
  
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-    * [[http://​www.nist.gov/​srd/​mslist.cfm|Where to Get NIST Databases]] – Databases are available only through distributors. See individual product descriptions for lists of distributors.+    * Where to Get NIST DatabasesDatabases 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://​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     * [[http://​webbook.nist.gov/​chemistry/​|NIST Chemistry WebBook]] – site with a diverse collection of data including electron ionization (EI) mass spectra
  
  
-----+===== Interlaboratory Study =====
  
  
-<wrap right lo>​Inquiries concerning this site should be addressed to stephen.stein[at]@nist.gov.</​wrap>​+    * [[:​chemdata:​glyco_call|Glycans from IgG]] 
 + 
 + 
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chemdata/start.txt · Last modified: 2020/03/12 16:31 (external edit)