NIST Mass Spectral Search Program (Version 2.0f)

NIST Standard Reference Database 1A

NIST/EPA/NIH Mass Spectral Library (NIST 08) and

NIST Mass Spectral Search Program (Version 2.0f)

For Use with Microsoft? Windows

User’s Guide

The NIST Mass Spectrometry Data Center

Stephen E. Stein, Director

Evaluators:

Anzor Mikaia, Principal

Edward White V (EI)

Vladimir Zaikin (EI)

Damo Zhu (EI)

Boris Milman (MS/MS)

Valeri Babushok (RI)

Igor Zenkevich (RI)

Programmers:

Peter Linstrom

Yuri Mirokhin

Dmitrii Tchekhovskoi

Documentation and Help:

W. Gary Mallard

O. David Sparkman

Joan A. Sparkman

June 2008

U.S. Department of Commerce

National Institute of Standards and Technology

Standard Reference Data Program

Gaithersburg, MD 20899

NIST 08 MS Library and MS Search Program v.2.0f Page 1

The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high-quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect; and NIST shall not be liable for any damage that may result from errors or omissions in the Database.

? 1987, 1988, 1990, 1992, 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2005, 2008 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

No part of this Database may be reproduced, stored in a retrieval system, or transmitted, in any form or by any means, electronic, mechanical, photocopying, recording, or otherwise, without the prior written permission of the distributor. Portions of this program are also copyrighted by Microsoft Corp., XVT Software, Inc., and ? 1984–1996 FairCom Corporation.

.

Microsoft is a registered trademark of Microsoft Corporation, and Windows is a trademark of Microsoft Corporation. ISIS is a trademark of MDL Information Systems, Inc. "FairCom" and "c-tree Plus" are trademarks of FairCom Corporation and are registered in the United States and other countries. All Rights Reserved.

Certain trade names and company products are mentioned in the text to specify adequately the computer products and equipment needed to use this software. In no case does such identification imply endorsement by the National Institute of Standards and Technology of these computer products and equipment, nor does it imply that the products are necessary the best available for the purpose

Page 2 NIST 08 MS Library and MS Search Program v.2.0f

Contents Contents (3)

Installation (4)

Introduction (5)

New Features in NIST 08 and the MS Search Program (6)

Version 2.0f of the MS Search Program (6)

NIST 08 (6)

Retention Indices (6)

The NIST MS/MS Library (7)

Tab Displays (9)

The Lib. Search Tab (12)

Title Bar, Tool Bar, and Status Bar (14)

Neutral Loss Display (15)

Spectral Analysis Utilities for NIST 08 (17)

Automated Mass Spectrometry Deconvolution and Identification System (AMDIS) (17)

MS Interpreter (17)

Example Searches (19)

User Spectrum and Structure Searches (19)

Library Search Options (20)

Automations (22)

Limits (22)

Constraints (22)

The Search Menu (23)

Search by Any Peaks (23)

Search by Name (24)

Sequential Method (24)

Basis for Interpretation of the Library Search Results (25)

Substructure Information (26)

Use with Instrument Data Systems (28)

Use with Third-Party Drawing Programs (30)

User Libraries (31)

NIST Text Format of Individual Spectra (32)

APPENDIX 1: Creating AUTOIMP Files Used in NIST MS Search V.2.0 (33)

APPENDIX 2: Using the NIST MS Search Program with ChemStation (34)

APPENDIX 3: Copy ChemStation and Other Libraries to NIST User Library Format (37)

APPENDIX 4: Using the NIST MS Search Program with Thermo Electron Corpora ration Xcalibur Software (40)

APPENDIX 5: Search Algorithms (41)

Screening (41)

Search (41)

APPENDIX 6: Syntax for Some Constraints in Searches (43)

Syntax of Name Fragments Constraint (43)

Syntax of Tags in Comment Constraint (43)

APPENDIX 7: Contributing EI Mass Spectra to the NIST/EPA/NIH Mass Spectral Library (47)

APPENDIX 8: Support Contacts (49)

NIST 08 MS Library and MS Search Program v.2.0f Page 3

Installation

Windows NT 4.0, Windows 2000, Windows XP, Windows Vista

? Select the Start button on the lower left of your screen. Then select Run from the Start menu.

?Assuming your CD-ROM drive is D, type D:\SETUP.EXE and select OK. If your CD-ROM drive is a device other than D, replace D with the appropriate drive letter.

?Follow the instructions presented by the SETUP program.

?In upgrading from previous Windows versions, 1.6-1.7, of the NIST MS Search Program, v.2.0 will be added to the previous version’s directory unless the install directory is changed from the default. Previous version of the NIST MS Search Program will remain usable unless the contents of the Database directory is replaced.

?The use of the NIST MS Search Program v.2.0 Help files with Windows Vista requires that WinHlp32 be downloaded from Microsoft and installed.

Page 4 NIST 08 MS Library and MS Search Program v.2.0f

Introduction

The National Institute of Standards and Technology (NIST) introduced a version of its search software used with the NIST/U.S. Environmental Protection Agency (EPA)/National Institutes of Health (NIH) Mass Spectral Database for Microsoft Windows in 1995. At that time, the NIST Mass Spectral Search Program for Windows (the Program) would allow for various type …… 此处隐藏：38706字，全部文档内容请下载后查看。喜欢就下载吧 ……