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+ | ==== NIST 14 Tandem Database and Search Program ==== | ||
+ | |||
+ | |||
+ | === Library Search Software Features (v.2.2) === | ||
+ | |||
+ | |||
+ | <WRAP group> <WRAP 30% column> {{: | ||
+ | |||
+ | |||
+ | <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). | ||
+ | |||
+ | |||
+ | </ | ||
+ | |||
+ | |||
+ | === Reference Tandem MS Spectra for Small Molecules === | ||
+ | |||
+ | |||
+ | <WRAP group> <WRAP round box half column> **Compound Types: | ||
+ | |||
+ | |||
+ | * Metabolites | ||
+ | * Drugs | ||
+ | * Phospholipids | ||
+ | * Surfactants | ||
+ | * Sugars | ||
+ | * Peptides | ||
+ | * Pesticides | ||
+ | * Forensic | ||
+ | * … | ||
+ | |||
+ | |||
+ | </ | ||
+ | |||
+ | |||
+ | * [M+H]< | ||
+ | * [M+2H]< | ||
+ | * [M-H]< | ||
+ | * [M+Na]< | ||
+ | * [M+NH4]< | ||
+ | * [Cat]< | ||
+ | * [An]< | ||
+ | * [p-H< | ||
+ | * [p-NH< | ||
+ | * … | ||
+ | |||
+ | |||
+ | </ | ||
+ | |||
+ | |||
+ | < | ||
+ | |||
+ | |||
+ | <WRAP group> <WRAP half column> | ||
+ | |||
+ | |||
+ | |Compounds |**9, | ||
+ | |Precursor Ions |**45, | ||
+ | |Spectra |**234, | ||
+ | |Positive Ion Spectra |**~90%** | ||
+ | |Negative Ion Spectra |**~10%** | ||
+ | |||
+ | |||
+ | </ | ||
+ | |||
+ | |||
+ | ^Instrument Type ^Precursor Ions | | ||
+ | |Ion Trap |**> | ||
+ | |Collision Cell \\ (QTOF, QQQ, HCD) |**9, | ||
+ | |||
+ | |||
+ | </ | ||
+ | |||
+ | |||
+ | == Directly Accessible From: == | ||
+ | |||
+ | |||
+ | * MassLynx | ||
+ | * Xcalibur | ||
+ | * Mass Hunter | ||
+ | |||
+ | |||
+ | The NIST Tandem MS Database and Search Program is available from these **[[: | ||
+ | |||
+ | ---- | ||
+ | |||
+ | {{: | ||
+ | |||