The most significant are. This includes 23, new spectra of metabolites, drugs of abuse, derivatives of common compounds and many more, all measured specifically for this library. Other major enhancements have been made to the prior version including many replacements with higher quality spectra, a thorough review of chemical names and merging of the previous salts library into the main library.
The new collection more than doubles the number of compounds represented. Spectra for the latter instrument classes have been acquired over a wide range to energies to ensure matching regardless of instrument collision settings. Also, when available, high mass accuracy spectra are stored.
New spectra include metabolites, peptides biologically active peptides and all di-peptides and tryptic tri-peptides , contaminants, lipids and more.
The near-final version contains 9, ion trap spectra for 9, different ions of 4, compounds , and 91, collision cell spectra qtof and tandem quad for 6, different ions of 3, compounds. There have been a number of enhancements made to the NIST MS Search Program ; not the least of which is the addition of an Exact Mass Search and the ability to sort Hit List by the number of synonyms and other databases non-mass spectral databases in which the compound can be found.
Features introduced in NIST08 , like the ability to use the EI Database and the Substructure Identification Tool in the interpretation of CAD spectra and the ability to display isomers and derivatives as replicate spectra, have been retained and are still available.
The EI Database contains much more than just the mass spectra of compounds. It contains a primary and in many cases multiple synonyms including common and trade names. It contains names of other databases where specific compounds can be found, the name of the contributor, the compound's elemental composition, its nominal and exact mass, and the compound's chemical structure.
Only by exploring, using the Help available in the Program and looking at the electronic manual that is provided will it be possible to begin to see all the features and benefits. Entry of Field contents string must conform to the rules above. When the Tags have been entered into the Comment Field Options dialog box, they will not be displayed in the Comments field of the Text Information window.
Figure 5 shows a spectrum Plot and Text with added Field headers. When a search is done of a User library that contains Tags Field titles , it is possible to Constrain that search based on the Tag Field title and the partial or whole contents of the Tag Field title.
Using these reported presences and absences it was not too difficult to establish a probable structure as shown to the left. NIST has, at the same time, continued to improve overall library quality by re-measuring and reexamining thousands of spectra. Thousands of spectra of common derivatives and contaminants measured at NIST or by close collaborators have been added. As before, all compounds are represented by both names and chemical structures.
Data include both non-polar and polar columns NIST 05 had only non-polar columns. Most values were abstracted from the open literature and then compared to replicate values average of 10 per compound and estimates to find and remove errors. A large fraction of the new spectra are for contaminants and metabolites.
EI Library: This now contains , spectra of , different chemical compounds. In addition to the new spectra, important quality improvements have been made in both spectra and compound identification information. The binary format has not changed from the version, although several new files have been added that associate equivalent compounds and link individual compounds to the retention index library see below.
GC Data: This is a new addition, containing , Retention Index values for 25, compounds on nonpolar columns, 12, of which are compounds represented in the Electron Ionization Library.
Full annotation is provided, including literature source and measurement conditions. These are provided in a format accessible by our Search Program. This was accomplished primarily by the addition of complete, high quality spectra either measured specifically for the library or taken from major practical collections, including:.
NIST 02 contains spectra of more than , compounds along with associated chemical identification data including chemical structures, synonyms, and other of relevant information.
The best quality spectra are placed in the Main Library; and good-quality, alternate spectra are provided in the Selected Replicates Library, bringing the total number of spectra to about , The objective of this effort was to provide the best possible reference library for compound identification by mass spectral library searching. After two years of development and extensive testing it is now being made available to the general analytical chemistry community.
AMDIS can operate as a "black box" chemical identifier, displaying all identifications that meet a user-selectable degree of confidence. Identification can be aided by internal standards and retention times. It permits traditional library searching for any selected component. A flexible interface is provided to assist the analysis of complex matrices.
Regardless of each component's concentration, pure mass spectra are deconvoluted for analyses. While this level of reliability may not be required for all laboratories, this shows the degree to which the algorithms have been tested. For this purpose, observed chromatographic behavior is used along with a range of noise-reduction methods. It can also employ retention index windows when identifying target compounds and can make use of internal and external standards maintained in separate libraries.
A history list of selected performance standards is also maintained. As of version 2. Starting with Version 1. At this point, by selecting Substructure Information from the Tools menu, the current hit list is analyzed and statistical information on the composition of the unknown is derived from the hit list.
For instance, the probability that any of a range of substructures are present or absent are listed phenyl, acid, ester group, double bond, heteroatom, etc. This tool was developed to aid NIST evaluators in their analysis of mass spectra. In one integrated program, it permits a wide range of calculations on a mass spectrum using--if available--a proposed chemical structure. Spectra and structures are associated in the library facility of the Windows Search Program discussed above, and the program is activated from the Tools menu.
Peaks in the spectrum originating as a logical fragment of the molecule are marked, and corresponding fragments may be highlighted. It also allows the analyst to keep track of important neutral losses, both from the parent or a derived ion, and to readily compute possible formulas for any peak or neutral loss and isotopic patterns as desired. Observed isotopic clusters can be compared to theoretical predictions subject to a number of user-specified constraints.
The above list is somewhat of a moving target. Please drop us an e-mail if anything here is incomplete. The demo differs from the full version of NIST mainly in that it contains a very small subset of the EI database and a somewhat older version of the software about spectra. L format , although you can load Agilent.
Which version to buy? Call or e-mail us if you have any questions about which version to buy. In summary:. Other databases available: The NIST mass spectral database is a strongly validated and extensively used MS library of general compounds recommended for most all users.
Users looking for a larger library or libraries dedicated to certain classes of specialty compounds may wish to augment their NIST database with one of the Wiley MS libraries. Catalog AA MS Heaters and Temperature Sensors.
Agilent Heaters and Sensors. Hover over image to zoom. Requirements Microsoft Windows 7, 8, 8. NET Framework 4. Agilent MassHunter. Reifycs has an agreement with Agilent Technologies, Inc. Bruker Daltonics Compass. Shimadzu LabSolutions. Install MSFileReader version 3. No annotation metadata is stored in this format, so you will loose information going from raw to dta then back to mzXML.
This program can convert to many output formats, including mzML. Eventually, this program will be a general purpose converter, converting from all common raw formats into both mzML and mzXML. Here is a summary of what it can do and can't do in its installation at the Institute for Systems Biology. The Pep3D program, included with the TPP, produces a gel-like image, which is very useful for getting an overview of an entire run.
It can also link to CID and peptide probability information. Also parses mzData. Please note that while widely accepted in the proteomics community mzXML is format, not a standard.
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