chemdata:msms14

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chemdata:msms14 [2014/09/09 16:45] (current)
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 +==== NIST 14 Tandem Database and Search Program ====
 +
 +
 +=== Library Search Software Features (v.2.2) ===
 +
 +
 +<WRAP group> <WRAP 30% column> {{:​chemdata:​msms_cd.png?​nolink&​}}</​WRAP>​
 +
 +
 +<WRAP 60% column>
 +
 +
 +    * Search for the exact or isotopic precursor mass.
 +    * Search for exact fragment ion mass values in NIST EI and MS/MS databases.
 +    * Import spectra from instrument data system using standard formats including mzXML, mzData, mgf, msp, dta, pkl, JCAMP, etc.
 +    * Compatible with NIST Peptide MS/MS Databases.
 +    * Provides a variety of new methods for identifying target compounds or compound classes – even in the presence of noise.
 +    * It is possible to build your own MSMS Libs from Mass Hunter, MassLynx, Xcalibur, and other data. 
 +    * Improved ability to identify compounds with few dominant peaks – a common situation for Tandem MS (New).
 +    * More robust scoring for spectra acquired on imperfectly-tuned instruments (New).
 +
 +
 +</​WRAP>​ </​WRAP>​
 +
 +
 +=== Reference Tandem MS Spectra for Small Molecules ===
 +
 +
 +<WRAP group> <WRAP round box half column> **Compound Types:​** ​
 +
 +
 +    * Metabolites
 +    * Drugs
 +    * Phospholipids
 +    * Surfactants
 +    * Sugars
 +    * Peptides
 +    * Pesticides
 +    * Forensic
 +    * …
 +
 +
 +</​WRAP>​ <WRAP round box half column> **Precursor Types:​** ​
 +
 +
 +    * [M+H]<​sup>​+</​sup>​
 +    * [M+2H]<​sup>​2+</​sup>​
 +    * [M-H]<​sup>​-</​sup>​
 +    * [M+Na]<​sup>​+</​sup>​
 +    * [M+NH4]<​sup>​+</​sup>​
 +    * [Cat]<​sup>​+</​sup>​
 +    * [An]<​sup>​-</​sup>​
 +    * [p-H<​sub>​2</​sub>​O]
 +    * [p-NH<​sub>​3</​sub>​]
 +    * …
 +
 +
 +</​WRAP>​ </​WRAP>​
 +
 +
 +<​WRAP>​ **Precursor Ions vs. Release Date**{{:​chemdata:​precursor_ions_chart.png?​nolink&​}}</​WRAP>​
 +
 +
 +<WRAP group> <WRAP half column>
 +
 +
 +|Compounds |**9,​345** ​ |
 +|Precursor Ions |**45,​298** ​ |
 +|Spectra |**234,​284** ​ |
 +|Positive Ion Spectra |**~90%** ​ |
 +|Negative Ion Spectra |**~10%** ​ |
 +
 +
 +</​WRAP>​ <WRAP half column>
 +
 +
 +^Instrument Type ^Precursor Ions |
 +|Ion Trap |**>​40,​000** ​ |
 +|Collision Cell \\ (QTOF, QQQ, HCD) |**9,​232** ​ |
 +
 +
 +</​WRAP>​ </​WRAP>​
 +
 +
 +== Directly Accessible From: ==
 +
 +
 +    * MassLynx
 +    * Xcalibur
 +    * Mass Hunter
 +
 +
 +The NIST Tandem MS Database and Search Program is available from these **[[:​chemdata:​msms-distributors|distributors]]**
 +
 +----
 +
 +{{:​chemdata:​pub:​building_tandem_lib_2014.pdf|Building the NIST Tandem Mass Spectral Library 2014}} - presentation from NIST MML BM Division seminar, September 9, 2014
 +
  
chemdata/msms14.txt · Last modified: 2014/09/09 16:45 (external edit)