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
