Xcalibur 4.0 with Foundation 3.1 SP1.rar

July 29, 2008 Build 07/23/2008 ============================================== NIST 08 MS Library (demo) and MS Search v2.0f ============================================== (for Win NT 4.0, 2000, XP, Vista) This package includes version 2.0f of the NIST Mass Spectral Search Program and a small subset of the NIST 08 MS Library. The NIST MS Search is essentially same as in the previous release of the NIST 05 MS Library. The changes made since then were done mostly to accommodate new kinds of data (Retention Indices, MS/MS library). Since this Demo libraty has a very small fraction (about 2300 spectra) of the total NIST/EPA/NIH Mass Spectral Library (NIST 08), your results from searching may not be at all similar to what they would be for the full library; the substructure identification does not work since it is based on a statistical analysis of the hit list and the demo library is too small for these results to be useful. The MS/MS library is not included in the Demo version of NIST/EPA/NIH MS Library (NIST 08). The executables of the NIST MS Search and AMDIS are the same as those distributed with the full NIST/EPA/NIH Mass Spectral Library (NIST 08). Only few features do not work due to small size of the library. The MS Interpreter and Isotopes Calculator are also complete versions. This Demo MS Library release contains o 2,378 EI spectra for 2,378 compounds o Demo mainlib library also contains retention index (RI) data for 1,370 compounds out of 2,378 (includes 62,379 datapoints and 3,629 literature references) History of the NIST/EPA/NIH MS Library for MS Windows releases: Release Number of Number of Number of Number of Year spectra (EI) compounds (EI) spectra(MS/MS) compounds (RI) 1993 74,828 62,235 - - 1998 129,136 107,866 - - 2002 174,948 147,198 - - 2005 190,825 163,198 5,191 25,728 2008 220,460 192,108 14,802 44,008 This 2,378 2,378 - 1,370 Demo (demo mainlib) library ====================================== NIST MS Search Version 2.0f Notes. ====================================== Some noteworthy features of the program and database are: o MS/MS browsing window and MS/MS library o 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 this 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. o Retention indexes in some of Main and Replicates libraries spectra. Automatic Retention Index estimation from chemical structure (right-click spectrum text window, select Properties, Retention Indices). Polar columns new to 2008 release. o Structural replicates display (in addition to usual CAS number matching) in Main and Replicate libraries, including a new feature- displaying derivatives and a wider range of tautomers. Select matching method in Options, Replicates. o 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. 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.) o Searching in the Contributor/Comment spectral records and extracting tagged fields into the displayed spectrum text information. o Drag and Drop - Data can be dragged and dropped between windows. o User Library Structures - This feature has been present for some time, but many are unaware of it. o Compare Views - There are a number of different ways for you to visually compare two spectra. o 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. o 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. o 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. Software updates For most recent software version please check http://chemdata.nist.gov/ ==================== Release notes ==================== o Vista-specific (1) To restore connections between NIST MS software and other applications designed for or adapted to Vista, select the "Connect NIST MS software" shortcut created by the setup. You may be asked to enter the administrative credentials. The program, nistlink_admin.exe, is executed momentarily and updates contents of the win.ini file located in Windows folder. This is needed because NIST MS software running in unelevated (that is, without a full administrative access) mode cannot make any changes to win.ini. Alternatively, one may run as Administrator and then shutdown the MS Search and AMDIS. This will also update the contents of win.ini. (2) For use with legacy instrument data systems under Vista (as described in the MS Search v.2.0 Manual, pages 28-29) it may be necessary to change the NISTMS section of the user's virtualized copy of win.ini file. Under Vista, each user may have two copies of win.ini: the global win.ini located in Windows folder and the user's virtualized copy created by legacy applications. The setup modifies only the global win.ini; it doesn't modify the user's virtualized copy. If the user's virtualized copy of win.ini exists the legacy applications read from it instead of the global win.ini located in Windows folder. An attempt by a legacy application running in unelevated mode to modify win.ini actually creates or updates the user's virtualized copy of win.ini. To apply the necessary changes to your virtualized copy of the win.ini file, run (open) the nistlink_user.exe application. The nistlink_user.exe application is located in the MS Search program directory, "c:\program files\nistms\mssearch" by default. Look for the user's virtualized copy of win.ini in the folder %localappdata%\VirtualStore\Windows or, typically, c:\Users\Username.Userdomain\AppData\Local\VirtualStore\Windows To apply changes to the global win.ini, one needs to run the nistlink_admin.exe application, which requires administrative credentials. o 64-bit-specific (3) Isotopes Calculator cannot be run under 64-bit Windows. Therefore, its shortcut is not installed under 64-bit Windows. o Windows NT 4.0 specific (4) AMDIS is not compatible with Windows NT 4.0. (5) You need to update your Windows NT 4.0 operating system if your Windows NT 4.0 file COMCTL32.DLL has version less than 4.70.0.0. File COMCTL32.DLL, located in %SystemRoot%\system32 (Win NT 4.0), should have version 4.70.0.0 or greater, otherwis