==== 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]]**

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{{: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