chemdata:msms12

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chemdata:msms12 [2014/04/07 12:27]
admin
chemdata:msms12 [2014/04/29 16:31] (current)
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 ==== NIST 12 MS/MS Database and Search Program ==== ==== NIST 12 MS/MS Database and Search Program ====
  
-=== New Software Features=== + 
-<WRAP group> +=== Library Search ​Software Features === 
-<WRAP 30% column> + 
-{{:​chemdata:​msms_cd.png?​nolink|}} + 
-</​WRAP>​+<WRAP group> <WRAP 30% column> {{:​chemdata:​msms_cd.png?​nolink&}}</​WRAP>​ 
  
 <WRAP 60% column> <WRAP 60% column>
  
-  * Search for the exact or isotopic precursor mass in databases. 
-  * 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. 
-  * Full compatibility with most recent NIST Peptide MS/MS Dtabases. 
-  * Provides a variety of new methods for identifying target compounds or compound classes – even in the presence of noise. 
-</​WRAP>​ 
-</​WRAP>​ 
  
 +    * 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.
 +    * 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).
  
-=== Tandem MS Reference Spectra for Small Molecules === 
  
-  * Improved ability to identify compounds with a few dominant peaks – a common situation for Tandem MS. +</​WRAP>​ </​WRAP>​
-  * More robust scoring for spectra acquired on imperfectly-tuned instruments.+
  
-<WRAP group> 
-<WRAP round box half column> 
-**Compound Types:** 
-  * metabolites 
-  * drugs 
-  * phospholipids 
-  * surfactants 
-  * sugars 
-  * peptides 
-  * etc. 
-</​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>​] 
-  * etc. 
-</​WRAP>​ 
-</​WRAP>​ 
-  
-<​WRAP>​ 
-**Precursor Ions by Release Date** 
-{{chemdata:​precursor_ions_chart.png?​nolink|Database growth chart}} 
-</​WRAP>​ 
  
-<WRAP group> +=== Reference Tandem MS Spectra for Small Molecules === 
-<WRAP half column>​ + 
-| Compounds | **6,999** | + 
-| Precursor Ions | **15,180** | +<WRAP group> ​<WRAP round box half column> **Compound Types:**  
-| Spectra | **121,586** | + 
-| Positive Ion Spectra | **~90%** | + 
-| Negative Ion Spectra | **~10%** | +    * Metabolites 
-</​WRAP>​ +    * Drugs 
-<WRAP half column>​ +    * Phospholipids 
-^ Instrument Type ^ Precursor Ions ^ +    * Surfactants 
-| Ion Trap | **12,047** | +    * Sugars 
-| Collision Cell (QTOF & QQQ) | **9,232** | +    * Peptides 
-</​WRAP>​ +    * … 
-</​WRAP>​+ 
 + 
 +</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 |**6,​999** ​ 
 +|Precursor Ions |**15,​180** ​ 
 +|Spectra |**121,​586** ​ 
 +|Positive Ion Spectra |**~90%** ​ 
 +|Negative Ion Spectra |**~10%** ​ | 
 + 
 + 
 +</​WRAP>​ <WRAP half column> 
 + 
 + 
 +^Instrument Type ^Precursor Ions | 
 +|Ion Trap |**12,​047** ​ 
 +|Collision Cell (QTOF & QQQ) |**9,​232** ​ | 
 + 
 + 
 +</​WRAP>​ </​WRAP>​ 
  
 == Directly Accessible From: == == Directly Accessible From: ==
  
-  * MassLynx 
-  * Xcalibur 
-  * Mass Hunter 
  
-The combined ​NIST MSMS Database and Search Program is available from the following  +    * MassLynx 
-**[[chemdata:​ri-distributers|distributors]]**+    * Xcalibur 
 +    * Mass Hunter 
 + 
 + 
 +The NIST Tandem MS Database and Search Program is available from these **[[:chemdata:msms-distributors|distributors]]** 
 + 
 + 
 +\\
  
chemdata/msms12.1396888067.txt.gz · Last modified: 2014/04/07 12:27