chemdata:msms

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chemdata:msms [2017/06/29 15:03] (current)
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 +==== NIST 17 Tandem Mass Spectral Libraries and Search Program ====
 +
 +  * <color red>​**13,​808 compounds**</​color>,​ a **65% increase** over NIST 14!
 +  * <color red>​**574,​826 tandem spectra**</​color>​ (3x increase) over a range of fragmentation conditions including positive and negative modes from ion-trap (up to MS<​sup>​4</​sup>​) and ‘beam-type’ collision cells (QTOF, HCD, and QqQ); new spectra acquired at high accuracy and resolution
 +  * <color red>​**118,​082 precursor ions**</​color>​ including in-source fragments
 +  * <color red>​**1,​904 biologically relevant peptides**</​color>​ in an additional library
 +
 +^  ^^  Spectra^ ​ Precursor Ions^  Compounds^
 +^ Small Molecules |  Ion Trap|  163,​532| ​ 114,​925| ​ 12,992|
 +^ :::             ​| ​ Collision Cell|  411,​294| ​ 34,​517| ​ 12,728|
 +^ Peptides ​       |  Ion Trap|  13,​062| ​ 6,​422| ​ 1,828|
 +^ :::             ​| ​ Collision Cell|  77,​182| ​ 5,​637| ​ 1,814|
 +|  Total|| ​ 652,​475| ​ 123,​881| ​ 15,243|
 +
 +
 +=== Most Common Precursor Ions ===
 +
 +__// Positive Precursors (80% of the spectra): //__
 +
 +[M+H]<​sup>​+</​sup>,​ [M+H-H<​sub>​2</​sub>​O]<​sup>​+</​sup>,​ [M+Na]<​sup>​+</​sup>,​ [M+2H]<​sup>​2+</​sup>,​ [2M+H]<​sup>​+</​sup>,​ [M+H-2H<​sub>​2</​sub>​O]<​sup>​+</​sup>,​ [M+H-NH<​sub>​3</​sub>​]<​sup>​+</​sup>,​ [M+NH<​sub>​4</​sub>​]<​sup>​+</​sup>,​ [M-H+2Na]<​sup>​+</​sup>,​ [M+K]<​sup>​+</​sup>,​ [M+H+K]<​sup>​2+</​sup>,​ [M+H+Na]<​sup>​2+</​sup>,​ [M+2Na]<​sup>​2+</​sup>,​ [M-2H+3Na]<​sup>​+</​sup>,​ and others
 +
 +__// Negative Precursors (20% of the spectra): //__
 +
 +[M-H]<​sup>​-</​sup>,​ [2M-H]<​sup>​-</​sup>,​ [M-H-H<​sub>​2</​sub>​O]<​sup>​-</​sup>,​ [M+Cl]<​sup>​-</​sup>,​ [M-H-CO<​sub>​2</​sub>​]<​sup>​-</​sup>,​ [M-2H]<​sup>​2-</​sup>,​ [M+HCO<​sub>​2</​sub>​]<​sup>​-</​sup>,​ and others
 +
 +<WRAP left 70%>
 +^  \\ **<color red>//​New//</​color>​**^• In-source Fragments (27% of the spectra) ​ ^
 +^  :::​^• MS<​sup>​n</​sup>​ (17% of the spectra) ​ ^
 +^  :::​^• Isotopic Precursors with Cl, Br or Sn (2% of the spectra) ​ ^
 +</​WRAP>​
 +
 +
 +
 +<​WRAP>​{{:​chemdata:​msms1_17.png?​direct&​300|}}{{:​chemdata:​msms2_17.png?​direct&​300|}}</​WRAP>​
 +<​WRAP>​{{:​chemdata:​msms3_17.png?​direct&​300|}}{{:​chemdata:​msms4_17.png?​direct&​300|}}</​WRAP>​
 +<WRAP center 60%>
 +<WRAP center>​{{:​chemdata:​msms5_17.png?​direct&​300|}}</​WRAP>​
 +</​WRAP>​
 +
 +
 +=== Library Search Software Features ​ ===
 +
 +  * HiRes MS/MS Hybrid Search ​
 +  * New types of Any Peak search: HiRes peak and HiRes loss 
 +  * Display of additional MS/MS information in hit lists 
 +  * Editing accurate peak m/z, intensities and peak annotations in the built-in mass spectrum editor ​
 +  * MS/MS Precursor m/z search ​
 +  * Precursor type constraint ​
 +  * Spectrum polarity filter ​
 +
 +  * InChIKey presearch for all Library spectrum searches (finds all spectra, which have the same first InChIKey segment as the search spectrum, and compares them to the search spectrum) ​
 +  * When a spectrum is associated with a structure in the Spectrum Information dialog box of the Librarian tab view, the InChI Key is automatically associate with the spectrum. ​
 +  * Columns in any Hit List can be positioned as desired ​
 +  * Update list of libraries may be performed without exiting MS Search ​
 +  * Indexing old libraries for EI Hybrid, EI Loss, HiRes Any-peaks Peak and Loss searches, and InChI presearch. This includes third party libraries like the Wiley Registry. ​
 +
 +  * 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.
 +  * More robust scoring for spectra acquired on imperfectly-tuned instruments
 +
 +
 +The NIST Tandem MS Library and Search Program is available from these **[[:​chemdata:​msms-distributors|distributors]]**
 +
 +----
 +
 +{{:​chemdata:​nist17:​new_features_nist2017_tandem_mslibrary.pdf|New Features of the 2017 NIST Tandem Mass Spectral Library, June 27, 2017}}
  
chemdata/msms.txt · Last modified: 2017/06/29 15:03 (external edit)