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--- chemdata:msms14 [2014/09/09 16:45]
+++ 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

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