NIST MS/MS Library 2012 (previously 2011)

New! A free NIST MS/MS 2012 update is available to users of both NIST MS/MS 2011 (MS/MS only) and NIST MS 2011 (complete version). Contact Us, providing your name, organization, and invoice number (or similar identifying details), as well as a shipping address, and we can ship you a new 2012 CD (or provide you a 200 MB electronic download if preferred). Shipping charges may apply internationally.

The NIST MS/MS Library 2012 is a collection of MS/MS Spectra and search software. The previous 2011 version of this MS/MS database was included in the complete NIST MS 2011 database (of EI, MS/MS, and GC data), but the MS/MS portion can also be purchased separately, as described here. The search software is based on the widely used NIST MS Search.

Main Features

This product is a subset of the NIST Standard Reference Database 1A, NIST/EPA/NIH MASS SPECTRAL LIBRARY (NIST '11), and the MS/MS database has also been expanded for 2012. It also includes the NIST MASS SPECTRAL SEARCH PROGRAM Version 2.0g for use with Microsoft(R) Windows(TM).

Statistics

This release contains MS/MS libraries (nist_msms and nist_msms2) with 121,586 spectra of 15,180 ions.

History of the releases:
========================
Release    Number of       Number of
Year       spectra(MS/MS)  ions (MS/MS)

2012      121,586          15,180
2011       95,409          12,568
2008       14,802           5,308
2005        5,191           1,920

NIST 2012 Detailed Stats:

MS/MS library nist_msms (small molecules, di and tri peptides)
========================
                       #spectra       #compounds         #ions
collision cell           70,491          4,210           6,530
Ion Trap                  9,930          4,806           9,069
Total                    80,421          5,999          11,634

MS/MS peptide library nist_msms2 (commercially available peptides)
================================
                       #spectra       #compounds         #ions
collision cell           38,187            899           2,702
Ion Trap                  2,978            917           2,978
Total                    41,165          1,000           3,546
 
MS/MS libraries combined
=========================
                       #spectra       #compounds         #ions
collision cell          108,678          5,109           9,232
Ion Trap                 12,908          5,723          12,047
Total                   121,586          6,999          15,180

Older NIST 2011 Detailed Stats:

MS/MS library nist_msms (small molecules, di and tri peptides)
==============================================================
                       #spectra       #compounds         #ions
collision cell           55,640          3,368           5,272
Ion Trap                  8,871          4,277           8,012
Total                    64,511          5,216          10,205

MS/MS peptide library nist_msms2 (commercially available peptides)
==============================================================
                       #spectra       #compounds         #ions
collision cell           29,704            509           1,900
Ion Trap                  1,194            351           1,182
Total                    30,898            627           2,363
 
MS/MS libraries combined
==============================================================
                       #spectra       #compounds         #ions
collision cell           85,344          3,877           7,172
Ion Trap                 10,065          4,628           9,194
Total                    95,409          5,843          12,568

Many other NIST MS/MS Peptide libraries are available for download free of charge at http://peptide.nist.gov .

System requirements:

This MS search program is a 32-bit Unicode application and thus requires Windows NT 4.0, 2000, XP, Vista, or Windows 7. Note: MS Interpreter is not compatible with Windows NT 4.0.

New features of the program and database are:

New MS/MS spectra include metabolites, drugs, peptides (biologically active peptides and all di-peptides and tryptic tri-peptides), surfactants, contaminants, sugars, lipids and more.
Exact Mass Search and Constraint allows searching for exact mass of a precursor using its mass or exact m/z of a product ion. It takes into account the presence or absence of an electron, adducts or losses; accepts uncertainty in ppm or millimass units, and allows searching for isotopic or monoisotopic peaks.
Ability to use accurate mass to search exact fragment ion mass values in NIST 11 libraries mainlib, replib, and nist_msms using Exact Mass peak type in the Any Peaks Search.
New MS/MS Instrument Type constraint allows displaying in the hit list only spectra measured on Ion Trap, Q-TOF, Triple quadrupole or Other instrument types. These selections may be combined.
Menu selection "Options" / "Best matching only" displays in the Lib. Search Hit List only the best matching spectrum of a compound. In case of MS/MS search, spectra are considered as belonging to the same compound if they have identical names or CAS Registry numbers. In case of peptide names represented as sequence of aminoacids and a charge, both the name and modificatons are compared. There is also a "Best matching only" button on the Lib. Search window tool bar.
A small portion of spectra have more than one CAS Registry number. Each CAS r.n. may be used in CAS r.n. search
Optionally displayed columns Number of synonyms and Number in other databases and a possibility to sort by them.
Sorting Spec List alphabetically.
Handling and searching up to 127 MS libraries instead of 16.
Max. number of spectra in a library has been increased from 786,420 to 1,048,560.
Search for words in mass spectrum text information window (use context menu displayed on right mouse click.)
Optional exclusion of Homologs from the results of Structure Similarity Search.
Import spectra from mzXML and mzData files in addition to mgf, msp, dta, pkl, JCAMP, etc.
An alternative peak matching method has been added to improve the reliability of the score when searching noisy MS/MS spectra
Full compatibility with most recent NIST Peptide MS/MS libraries.
Copy selected lines from Hit List or Spec List into Windows Clipboard as tab-delimited Unicode text; this may be conveniently pasted into Excel.
Tags for searching in Spectrum Text Info have been added to Tags in Comment Constraint.
When a Tag from the "Comment" field is displayed separately, its display in the "Comment" field is suppressed.

Some noteworthy features of the program and database are:

MS/MS browsing window and MS/MS library
New type of mass spectrum search: MS/MS Identity search for searching for MS/MS spectra in MS/MS libraries. The updated Lib2NIST converter is a tool for creating MS/MS libraries. To create a MS/MS library, run Lib2NIST and check "MS/MS spectra only" option. For the MS/MS search to work, the MS/MS spectra must contain precursor m/z values. The previously named Similarity "MS\MS" search has been renamed to Similarity "MS/MS in EI" mass spectral library search.
Structural replicates display (in addition to usual CAS number matching; works only in presence of Main and Replicate libraries), including a new feature: displaying derivatives and a wider range of tautomers. Select matching method in Options, Replicates.
Structure searching - the program will find all chemical structures similar to the structure of the search spectrum. The searching can be done using structural data from the NIST MS database, from the user database or from a structure drawn in most chemical drawing packages. A structure may be exported to chemical drawing software. The Structure similarity search algorithm has been changed: now it Includes homologue recognition that generates a match factor of 1000 for homologs. You will need to rebuild structure search databases in user libraries (as you usually need to do after editing a user library containing structures.)
Searching in the Contributor/Comment spectral records and extracting tagged fields into the displayed spectrum text information.
Drag and Drop - Data can be dragged and dropped between windows. Point mouse to the name of the compound in the spectrum plot window, press and hold the left mouse button, drag the spectrum and drop it into Spec List or Compare Window.
User Library Structures - This feature has been present for some time, but many are unaware of it.
Compare Views - There are a number of different ways for you to visually compare two spectra.
Direct interaction with a number of chemical drawing packages - the clipboard can be used with some of them, most can be used by use of intermediate files.
The NIST MS Search program takes advantages of many normal Windows conventions. Look at the context sensitive options on the right mouse button click and on buttons at the top of the window. Look also for "Keyboard shortcut keys" in the index to the Help or search Help for "short cut keys"
Thermodynamics-based MS Interpreter program version 2.0. A spectrum with a structure may be sent to MS Interpreter by right-clicking the windows with a mass spectrum and structure and selecting Send To MS Interpreter. A spectrum and/or structure may be pasted or dragged and dropped into the Mass Spectrum or Structure panes of MS Interpreter.

Additional Details

Note: the following information is from NIST MS/MS 2008 and 2011 and does not reflect the newest 2012 version, but it still can be useful:
- screenshots (2008)
- list of instruments MS/MS spectra were acquired on (2011)
- description from manual (2011)
Links contains the series of articles titled "NIST 11: What's New and What Value Does it Offer?". The latter articles in this series describe the use of NIST11 for MS/MS searching.
Description of MS/MS in the complete NIST 11 Library

Evaluation: You can get some idea of the operation from the NIST 11 full version demo, but that only contains sample EI spectra, not MS/MS spectra. You may instead download the NIST peptide demo, which contains a sample MS/MS library of peptides (but not small molecules). See also screenshots of the small molecule MS/MS library library in NIST MS/MS 2012.

Ordering

Part No.	Description	UOM	est wt.	Quantity In Stock	Price
741010MSMS	NIST MS/MS 2012 Database (MS/MS only)	EA	0	0^{[*L7]Lead time for this out-of-stock item is approximately 7 days.}	$500.00^{[B][B] 3 or more: 5% off; 10 or more: 7% off.}
Bulk quantity discounts on marked items: [*B] 3 or more: 5% off; 10 or more: 7% off.
[*L7] Lead time for this out-of-stock item is approximately 7 days.
Ordering information. International (non-US) prices available through your local dealer.

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