- Identify unknown compounds from EI (GC/MS) and MS/MS spectra, using library searching.
- Hundreds of thousands of spectra. EI MS spectra, MS/MS spectra, GC data & retention indices, and/or chemical names/structures.
- World's most widely used and trusted mass spectral reference library.
- Search software included. Supports most MS software systems (Agilent ChemStation/MassHunter, Thermo Xcalibur, Shimadzu GCMS Solutions, Waters MassLynx, Thermo Xcalibur, PE TurboMass, etc.).
Description: The NIST 14 mass spectral library, the successor to the NIST 11, is a fully evaluated collection of electron ionization (EI) and MS/MS mass spectra, with chemical and GC data, plus search software to identify your own unknown spectra. It is a product of a more than three decade, comprehensive evaluation and expansion of the world's most widely used mass spectral reference library by a team of experienced mass spectrometrists at the National Institute of Standards and Technology (NIST) in which each spectrum was examined for correctness.
NIST 14 Components
NIST 14 is not just a mass spectral library. It contains these components:
- Electron ionization (EI) mass spectral library - 276,259 carefully evaluated spectra of 242,477 unique compounds, with identifications, nearly all with chemical structures. You may search names of NIST compounds online.
- MS/MS library - 234,284 spectra: 51,216 ion trap spectra for 42,126 different ions of 8,171 compounds, and 183,068 collision cell spectra (qtof and tandem quad) spectra for 14,835 different ions of 7,692 compounds. (Also available separately as the NIST MS/MS Database.)
- Gas Chromatography (GC) data library - 385,872 retention index values (Kovats/Lee) for 82,337 compounds (50,461 in the EI library), covering both polar and non-polar columns. Includes retention indices with GC column conditions and literature citations. (Also available separately as the NIST GC Database.)
- NIST MS Search software - software for searching (identifying) compounds from their mass spectra and for browsing mass spectral libraries. Also includes MS interpretation programs for analyzing mass spectra on the basis of chemical structure, molecular formula, isotopic patterns, and more.
- AMDIS software - software for deconvoluting gas/liquid chromatograms
- Documentation - Approximately 50 page printed and electronic manual on setup and basic usage. Additional information is in the help files.
Libraries are formatted the binary format suitable for use alone or by the NIST MS Search software (and AMDIS). Additional instrument-specific formats (e.g. Agilent ChemStation and MassHunter) are available separately to permit library searching directly within your GC/MS or LC/MS data system.
With each purchase, we ship a CD (installs software, libraries, and documentation) and a printed manual.
Online Search (NIST)
To check for compounds in the NIST library, you may search names of compounds online.
Statistics for NIST 11 and earlier versions are given below.
|NIST 14||NIST 11||NIST 08||NIST 05||NIST 02|
|EI Spectral Library:
Number of EI Spectra
(with separable collection of 717 spectra of 672 salts)
|Number of Unique Compounds||242,466||212,961||192,108||163,198||147,198|
|Retention Index (Kovats/Lee)||387,463 index values for 82,868 compounds (56,216 in the EI library)||346,757 index values for 70,838 compounds (38,648 in the EI library)||224,038 index values for 44,008 compounds (21,847 in the EI library), now on both polar and non-polar columns.||121,112 index values for 25,893 compounds (12,452 in the EI Library), on only non-polar columns.||NONE|
|MS/MS Library||234,284 spectra: 51,216 ion trap spectra for 42,126 different ions of 8,171 compounds, and 183,068 collision cell spectra (qtof and tandem quad) spectra for 14,835 different ions of 7,692 compounds.||95,409 spectra (10,065 ion trap spectra of 9,194 different ions of 4,628 compounds; 85,344 collision cell spectra (qtof and tandem quad) of 7,172 different ions of 3,877 compounds)[#] (121,586 spectra in 2012 update)||14,802 spectra of 5,308 precursor ions (3,898 cations and 1,410 anions).||5,191 spectra of 1,943 different ions (1,671 positive and 341 negative)||NONE|
|NIST MS Search software||v. 2.2 (2014-04)||v. 2.0g (2011-05)||v. 2.0f (2008-08)||v. 2.0d (2005-04)||v. 2.0a (2002-07)|
|AMDIS software||v. 2.72 (2014-04)||v. 2.70 (2011-05)||v. 2.65 (2006-12)||v. 2.62 (2005-03)||v. 2.1 (2002-07)|
|Release Date||July 2014||June 2011||August 2008||June 2005||July 2002|
(*) plus quality improvements
See also What's New in NIST 14.
Electron Ionization (EI) mass spectral library
This is a "fully evaluated" collection of electron ionization (EI) mass spectra. It is the product of a more than three decade, comprehensive evaluation and expansion of the world's most widely used mass spectral reference library by a team of experienced mass spectrometrists in which each spectrum was examined for correctness. Each spectrum has been carefully evaluated, and all decisions regarding selection or deletion were made only after agreement of two experienced mass spectral evaluators, as described in presentations at major conferences. While computer methods assisted in finding chemical identification errors and inconsistencies, and revealed certain varieties of mass spectral errors, manual interpretation was the principal basis for this evaluation effort.
The Electron Ionization (EI) mass spectral library consists of 276,248 spectra of 242,466 unique compounds. Besides spectra, typical data include name, formula, molecular structure (.mol), molecular weight, CAS number, contributor name, list of peaks, synonyms, and estimated and/or measured retention index.
Figure: NIST MS Search software showing EI mass spectrum and compound information.
Name: 1-Decanol Formula: C10H22O MW: 158 Exact Mass: 158.167066 CAS#: 112-30-1 NIST#: 374910 ID#: 37364 DB: mainlib Other DBs: Fine, TSCA, RTECS, HODOC, NIH, EINECS, IRDB Contributor: NIST Mass Spectrometry Data Center, 2010 InChIKey: MWKFXSUHUHTGQN-UHFFFAOYSA-N 10 largest peaks: 70 999 | 55 987 | 56 859 | 69 823 | 43 732 | 41 727 | 83 724 | 84 476 | 57 452 | 97 389 | Synonyms: 1.Decyl alcohol; 2.n-Decan-1-ol; 3.n-Decanol; 4.n-Decyl alcohol; 5.Alcohol C10; 6.Alfol 10; 7.Capric alcohol; 8.Caprinic alcohol; 9.Decanol; 10.Nonylcarbinol; 11.Sipol L10; 12.T-148; 13.Decylic Alcohol; 14.Decan-1-ol; 15.Decanol-(1); 16.Agent 504; 17.Antak; 18.Dytol S-91; 19.Decyl, n- alcohol; 20.Lorol 22; 21.Primary decyl alcohol; 22.Royaltac; 23.C 10 alcohol; 24.Epal 10; 25.Royaltac-85; 26.Royaltac M-2; 27.Lorol C10; 28.Nonylcacarbinol; 29.1-Hydroxydecane; 30.Conol 10N; 31.Kalcohl 10H; 32.NSC 406313; 33.Nacol 10-99
The NIST EI Library focuses on:
- Drugs, metabolites, and poisons,
- Pesticides and fungicides,
- Organics present in soil, water and air,
- Aminoacids, di- & tri-peptides,
- Common sample contaminants,
- Common analytical derivatives of the above
Here is a breakdown by mass:
The best quality spectra are placed in the Main Library; and good-quality, alternate spectra are provided in the Selected Replicates Library.
NIST includes a collection salts and low-volatile substances not expected to be measurable by GC/MS. Here's a breakdown by mass (data from 2008 version, of 717 spectra of 672 compounds):
To check whether certain compounds or classes of compounds exist within the NIST database, you may do an online search of compounds in the NIST MS database.
NIST spectra have been obtained from thousands of sources. Major sources include
# Spectra, Name (data from 2014 version) 44447 V.G.Zaikin,R.S.Borisov, Topchiev Inst. Petrochem. Synth (TIPS RAS), Moscow 30498 A.A.Kutin, Moscow, Russia 29729 Chemical Concepts 22527 NIST Mass Spectrometry Data Center 31(2014), 199(2013), 1347(2012), 270(2011), 4034(2010), 1126(2009), 60(2008), 237(2007), 1335(1998), 48(1995), 2775(1994), 211(1992), 2183(1990), 8672(other) 16737 Japan AIST/NIMC Database: 9026(MS-NW-X), 7711(MS-IW-X) 11135 L.N.Kulikova,R.S.Borisov,V.G.Zaikin, Peoples' Friendship University of Russia, Moscow 9136 J. Little, Eastman chemical company,Kingsport,TN 7895 Div. of Experiment Therapeutics WRAIR, WRAMC, Washington DC 20307 4794 V.A.Korolev, Moscow, Russia 4581 A.T.Lebedev, Moscow State University, Russia 3760 LAC, NIDDK, NIH, Bethesda, MD 20892 2836 D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY 2807 ASES Database, Dalian Institute, P.R. China 2735 CARL DJERASSI DEPT OF CHEM STANFORD UNIV STANFORD CALIF 94305 2308 Asinex Ltd, Moscow, Russia 1886 Institute of Organic Chemistry, USSR: 1988,1990 1862 A.Mazepa, Phys.-Chem.Institute, Odessa, Ukraine 1728 RADIAN CORP 1683 Humboldt-Universitat zu Berlin, Department of Chemistry, Analytical Group 1666 A.Pleshkova, Nesmeyanov Inst.Org.Elem.Cpds, Moscow 1662 Chuck Anderson, Aldrich Chemical Co. 1279 Drug Lab 1105 TNO Volatile Compounds in Food - Chemical Concepts 1093 Organic Synthesis Lab, MSU, Moscow 1045 William W. Christie, Mylnefield Lipid Analysis, Invergowrie, Dundee, Scotland, UK 995 John Halket,Royal Holloway, University of London, UK 898 A. Brossi, LC, NIDDK, NIH, Bethesda, MD 20892 812 Patti Price, Georgia Bureau of Investigation, Decatur, Georgia 797 V.A.KOPTYUG, ATLAS OF MASS SPECTRA OF ORGANIC COMPOUNDS 787 H. Fales, LC, NHLBI, NIH, Bethesda, MD 20892 704 Tox21 Consortium/NIST Mass Spectrometry Data Center, 2012 702 J.E. WILKINSON S-CUBED, SAN DIEGO, CA. 600 Dr. Jiri Zamecnik, DCIEM, North York, Canada, GP Library 566 R.T.HOLMAN,UNIVERSITY OF MINNESOTA 549 Philip Morris R&D 542 AAFS Toxicology Section MS DB Committee, U. Alberta, Canada 522 A.S.Moskovkin,I.M.Karnaukh, Russian Center on Disaster Medicine 495 Finnigan MAT: Toxicological Library (LIBR-TX) 492 B. Derendyaev, Novosibirsk Institute of Organic Chemistry 406 P.A. Leclercq, Lab. Instrum. Anal., Eindhoven Univ. Technol., Netherlands 396 Leung Pu, NIH, Bethesda, Maryland, U.S. 395 A. Lebedev, Chemistry Department, Moscow State University 384 J. Klune, Insect Chem. Ecol. Lab., USDA, Beltsville, MD 20705 354 Insect Chem. Ecol. Lab., USDA, Beltsville, MD 20705 374 G.S. KING, CHEM. PATHOL. DEP., QUEEN CHARLOTTE'S HOSP., LONDON 364 R RYHAGE MS-LAB KAROLINSKA INSTITUTET STOCKHOLM SWEDEN 352 L. Cohen, LC, NIDDK, NIH, Bethesda, MD 20892 343 Darrick Lee, Cayman Chemical, Ann Arbor, MI 333 J.M. Halket, Trace Anal. Unit (TAU), London, UK 332 HD Science, UK 326 N.D.Kagramanov, Moscow, Russia 317 W.Jennings, T.Shibamoto 310 F. TURECEK,HEYROVSKY INST PHYS CHEM & ELECTROCHEM,PRAGUE,CZECH 308 A. Mujsce, AT&T Bell Labs., Murray Hill, N.J., USA 296 O A MAMER, MCGILL UNIVERSITY, MONTRE 295 G. Lange, Inst. Org. Chem., Univ. Wurzburg, Germany 279 TAT 272 K. Kirk, LC, NIDDK, NIH, Bethesda, MD 20892 144 K. Kirk, LBC, NIDDK, NIH, Bethesda, MD 20892 272 Richard Turcotte. Direction des laboratoires d'expertises et d'analyses alimentaires, Quebec, Canada. 262 K. Jacobson, LBC, NIDDK, NIH, Bethesda, MD 20892 259 A.Pleshkova, Moscow,Russia 255 A.Pleshkova, Inst. Org. Elem. Cpds, Moscow 251 Dmitri Zagorevskii, Scientific Instruments & Applications 251 MASS SPECTROMETRY CENTER, UNIV. OF UTAH; ALDRICH 242 J. Daly, M. Garraffo, T. Spande, LBC-NIDDK-NIH, Bethesda, MD 241 S. MARKEY UNIV. OF COLO. MED. CTR., DENVER, COLORADO, USA 235 Dennis Rohrbaugh, CBDCOM/ERDEC, Edgewood, MD 231 H. Luftmann, Org. Chem. Inst., Westfalisch-Wilhelms Univ., Munster, Germany 230 CONTINENTAL OIL CO., PONCA CITY, OKLA, USA 217 N.Klyuev, Institute of Ecology & Evolution, RAS, Moscow 212 S.M. Lee, CA Export Lab. Services, CA, USA 211 J. SHAW, BORRISTON RESEARCH, ROCKVILLE, MD, USA 198 D.G.Hayward MS, Center for Food Safety and Applied Nutrition, FDA, College Park MD. 194 J.VOTH UNIV. OF CALIFORNIA, DAVIS, CALIFORNIA, 95616, USA 192 BAY 189 P. VAINIOTALO, DEPT. CHEM., UNIV. JOENSUU, JOENSUU, FINLAND 188 Susan Richardson 179 ATLAS OF MASS SPECTRA OF ORGANIC COMPOUNDS, V. A. KOPTYUG, ED. 175 V.A. KOPTYUG, ATLAS OF MS OF ORG. CMPDS., ED. 2 173 Dr. P.K. Shah, NYC Police Laboratory, NY 166 W.T.RAINEY OAK RIDGE NATIONAL LABORATORY,OAK RIDGE,TN.USA 162 A.I. Gren, Phys.-Chem. Inst., Acad. Sci. Ukraine, Odessa, Ukraine 162 Dmitri Zagorevskii, University of Missouri-Columbia, Columbia, MO 162 G. Lange, Inst. Org. Chem., Univ. Wurzburg, Wurzburg, Germany 161 A. Brossi, LAC, NIDDK, NIH, Bethesda, MD 20892 160 R.E.Ardrey ET AL.Pharmaceutical Mass Spectra,L.,1985 157 Association of Official Racing Chemists 157 N.W. Davies, Centr. Sci. Lab., Univ. Tasmania, Hobart, Australia 156 Institute of Chemistry, SAS, Bratislava, Slovakia 151 S.A. Rang et al., IR & MS of Unsatd. Hydrocarbons, 1977 149 ChemBridge Corp. 145 MASS SPECTROMETRY CENTER, UNIV. OF UTAH EPA-PTSEL 144 CATALOGUE OF MASS SPECTRA OF PESTICIDES, APRIL, 1975; J. FREUDENTHAL & L. G. GRAMBERG, NAT'L INST. OF PUBLIC HEALTH, THE NETHERLANDS 142 VERIFIN - Methodology 141 Mark Whitten, Florida Museum of Natural History, U. of Florida 139 FOOD RESEARCH REPORT 1XX, K.E. MURRAY & COLLEAGUES, DIV. OF FOOD RESEARCH, CSIRO, AUSTRALIA 137 VERIFINN 135 B.R. PETTIT, QUEEN CHARLOTTE'S MAT. HOSP., LONDON, U.K. 134 J.T. CLERC, ORGANIC CHEM. LAB., ETH, ZURICH, SWITZ. 132 R. P. Adams and V. Dev, Synthesis and GCMS analysis of angelates and tiglates as an aid to identification of these components in essential oils, Flavour and Fragrance Journal, 25, 71, 2010 129 Virginia Division of Forensic Science 127 E. Zissis, LC, NIDDK, NIH, Bethesda, MD 20892 126 Frank Antolasic, RMIT Applied Chemistry Department, Victoria Australia 3001 123 S K.-T. Yu et al. RI and mass spectra of PFP and HFB esters of carboxylic acid, Nat Inst for Petroleum and Energy Research, 1990 122 R. C. DOUGHERTY 119 H. ALDERCREUTZ, UNIVERSITY OF HELSINKI, HELSINKI, FINLAND 117 M.G.HORNING,INST.FOR LIPID RES,BAYLOR COLL.OF MED,HOUSTON,TEX 115 H.LAATSCH,INST. ORG. CHEM.,GEORG-AUGUST-UNIV. GOTTINGEN,W.GER. 111 Pu Leung, NIH, Bethesda, MD 110 D.J.HARVEY UNIV. DEPT. OF PHARMACOLOGY, OXFORD, UK 110 T.A.BLAZER, DU PONT, GIBBSTOWN, N.J., USA 107 OGDEN BioServices Corp., NCI, Rockville, MD 20852 104 USAF ACADEMY, COLORADO SPRINGS, COLORADO 80840; J LLOYD PFLUG 102 J.M. MILLER,BROCK UNIVERSITY,ONTARIO,CANADA 102 L. Tsai, LB, NHLBI, NIH, Bethesda, MD 20892 102 P. BRUCK, MAGYAR TUDOMANYOS AKADEMIA, HUNGARY 101 CSV Ltd., Moscow, Russia 101 FDA, Los Angeles District Laboratory 101 R.W.A.OLIVER UNIV. OF SALFORD, SALFORD, LANCASHIRE, UK ...and thousands of other sources...
Most of the MS/MS spectra have been measured on ion trap and collision cell (qTOF, QQQ, and HCD) instruments using electrospray ionization, although spectra from a number of other instrument types and ionization methods are represented.
Figure: MS/MS search tab in NIST14. Spectra organized by positive/negative charge, mass, formula, compound name, and acquisition energy/conditions.
See NIST 14 MS/MS for details on the MS/MS library.
Tip: Even though MS/MS and EI spectra differ and MS/MS spectra are therefore only directly library searched against the MS/MS library, there are still ways to utilize the EI library for MS/MS interpretation. See the article Structural Identification of Unknowns from Spectra Obtained Using LC/MS and CAD Techniques and EI Mass Spectral Database.
Gas Chromatography (GC) Data Library
Gas phase retention data for compounds common to the EI and NIST Retention Data collection are provided with links to the EI library. This involves 387,463 Kovacs retention indices and corresponding GC methods, column conditions and literature citations for 82,868 compounds. Data include both non-polar and polar columns. Most values were abstracted from the open literature and then compared to replicate values and estimates to find and remove errors. We also continue to provide estimates of retention indices for most compounds in the library using an extension of a method developed earlier for boiling points [2-3].
GC data includes
- GC column info: column type (Capillary or Packed), column class (Semi-standard non-polar, Standard non-polar, or Standard polar), column diameter (e.g. 0.25 mm), column length (e.g. 30 m), active phase (e.g. DB-5), substrate (e.g. Chromosorb W), phase thickness (e.g. 0.25 um), and carrier gas (e.g. N2/Helium/H2/etc.).
- GC method: description, program type (Ramp, Complex, or Isothermal), Start Temp, End Temp, Start Time, End Time, and Heat Rate
- Retention index data: Retention index type (Normal alkane RI, Linear RI, Kovats RI, Lee RI, Normal alkane RI value specified by scale definition, Lee RI value specified by scale definition) and retention index (e.g. 514).
- Compound identification: Name (e.g. Limonene), Formula (e.g. C10H16), Synonyms (e.g. Cyclohexene, 1-methyl-4-(1-methylethenyl)-), INCHIKEY (e.g. XMGQYMWWDOXHJM-UHFFFAOYSA-N) (lookup), ID (e.g. 33687), CAS Number (e.g. 138-86-3), and NIST NIST Number (e.g. 79639).
Typical GC data for a compound (decanol) is below:
Experimental RI median±deviation (#data) Semi-standard non-polar: 1273±2 (69) Standard non-polar: 1257±3 (73) Polar: 1760±9 (70) Estimated non-polar retention index (n-alkane scale): Value: 1258 iu Confidence interval (Alcohols): 41(50%) 176(95%) iu Retention index. 1. Value: 1256 iu Column Type: Capillary Column Class: Standard non-polar Active Phase: CP-Sil PONA GB Column Length: 100 m Carrier Gas: He Column Diameter: 0.25 mm Phase Thickness: 0.25 um Data Type: Linear RI Program Type: Ramp Start T: 140 C End T: 230 C Heat Rate: 5 K/min Start Time: 10 min End Time: 25 min Source: Cunicao, M.M.; Lopes, A.R.; Cocco, L.C.; Yamamoto, C.I.; Plocharski, R.C.B.; Miguel, M.D.; Junior, A.G.; Auer, C.G.; Miguel, O.G., Phytochemical and antibacterial evaluation of essential oils from Ottonia Martiana Miq. (Piperaceae), J. Braz. Chem. Soc., 18(1), 2007, 184-188. 2. Value: 1255.2 iu Column Type: Capillary Column Class: Standard non-polar Active Phase: DB-1 Column Length: 30 m Carrier Gas: He Column Diameter: 0.25 mm Phase Thickness: 0.25 um Data Type: Linear RI Program Type: Ramp Start T: 40 C End T: 325 C Heat Rate: 3 K/min Source: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003. ...214 more GC records (omitted from this display)...
The GC data is useful not only for the GC retention index values but also for the GC column conditions and cited literature that goes with it.
Figure: NIST MS Search software showing GC method and retention index data for a compound with an EI mass spectrum.
See NIST 14 GC/RI for details on this library.
. Babushok, V.I., Linstrom, P.J., Reed, J.J., Zenkevich, I.G., Brown, R.L., Mallard, W.G., Stein, S.E., Development of a database of gas chromatographic retention properties of organic compounds. J.Chromatog. A, 2007, 1157, 414-421.
. Stein, S.E., Brown, R.L. Estimation of normal boiling points from group contributions. J.Chem.Inform.Comput.Sci., 1994, 34, 581-587.
. Stein, S.E., Babushok, V.I., Brown, R.L., Linstrom, P.J., Estimation of Kovats retention indices using group contributions. J.Chem.Inf.Modeling, 2007, 47, 975-980.
NIST MS Search Software
(Note: See What's New in NIST 14 for more recent changes.)
Figure: NIST MS Search software
The updated, full-featured NIST MS Search Program for Windows has a full range of integrated tools. The new updated version of this widely used, full-featured software is designed for identifying compounds from their mass spectra and for exploring mass spectral libraries. It also contains tools for deconvoluting gas/liquid chromatograms and interpreting mass spectra.
- Library Searching via Multiple Search Modes
- Chemical Identity
- Structure Similarity
- Impurity Reduction
- Neutral Loss
- Four Peak Types
- Library Building
- GC/MS Deconvolution
- MS Interpretation
- Chemical Substructure Analysis
- Chemical Substructure Identification
- Molecular Weight Estimation
- Chlorine/Bromine Analysis
- Isotope/Formula Generator
- Integration with multiple Instrument Data Systems
This software provides a flexible means of accessing data in the NIST and User libraries including:
- chemical identification by optimized, documented spectrum-matching methods,
- analyzing mass spectra of compounds not in the library using library data,
- finding spectra with pre-selected characteristics,
- viewing spectra by name, formula, CAS registry number, molecular weight, or ID number,
- User library building and maintenance, and
- integration with a number of commercial GC/MS data systems and spectral analysis tools.
When the program is first started, seven tiled windows appear on the screen (the Desktop), each with its own data and behavior. The behavior of any Window may be modified by making it active (clicking on it) and then pressing the AdjustWin button at the bottom of the Desktop. As you become familiar with program operation, you may wish to change the dimensions of some Windows or even close some of them to create a custom Desktop. When the program is restarted, it will begin with the most recent Desktop. To save a window-arrangement Desktop for future use, select Desktop from the Menu Bar and then Save As from the resulting Menu. Prior Desktops may be restored using one of the predefined names or your own name. Such arrangements describe the geometry and type of information shown in each Window, not the actual data contained in it. To restore a previous hit list, select it from the list at the top of the Hit List Window.
Library Searching - Identify unknown compounds and substructures using fully documented and optimized procedures, or search by a wide range of compound and spectral properties.
Library Building - Maintain your own libraries, add your own chemical structures and search using the same optimized procedures developed for NIST.
Flexible User Interface - Set multiple Desktop configurations with up to seven independently configured windows to examine search results and match your needs.
Use with Your Instrument Data Systems - Direct transfer between a number of commercial data systems and the NIST Search Program.
Adding User-Drawn Structures
Users may import their own chemical structures with selected user spectra. This is done in the Tools/Librarian section of the program by connecting a user-drawn structure in standard MOL-file format with a user spectrum. Such structure-drawing programs are widely available (for example, ISIS/Draw may be freely downloaded from http://www.mdli.com/prod/freesw.html). As before, if a user spectrum is given its CAS registry number and the Main Library has a structure for it, this structure will automatically be shown with user spectra unless the user has attached an imported structure to the spectrum.
Aids for Automation and Reporting
A variety of methods for automated searching and reporting of results are available. From the File menu selection, if Print automation is on, printing will follow each library search. A set of print options is also available from the "User Search Options" Window (select Search, then User spectrum). This is of particular use when using this NIST Program with other data acquisition programs.
What's New in NIST14
EI, MS/MS, and GC RI libraries have all undergone substantial enhancements in the 2014 release (see also statistics at the top of this page).
- EI MS Library: Spectra for nearly 30,000 new compounds have been added since the 2011 version, with increased attention to adding metabolites (plant and human), drugs, and compounds of industrial and environmental importance. Emphasis has been put on spectra for a wider range of derivatization methods. Extensive improvements in chemical names, structures and replicate spectra have also been made, with particular attention to improving naming for derivatives.
- Tandem MS/MS Library: The number of compounds from the 2012
version has increased by 30% to 9,345 (a 60% increase from 2011
version). With an increased focus on adding all possible precursor
ions, this had led to an increased in the number of precursor ions by
a factor of three relative to the 2012 version with a near doubling of
the total number of spectra to 232K. All new spectra were acquired at
high accuracy and resolving power, over a range of energies, and in
both collision cells (beam type) and ion traps (up to MS3) in both
positive- and negative-ion mode, when appropriate. A large proportion
of these new compounds are metabolites, both from plants and humans.
Spectra include metabolites, peptides
(biologically active peptides and all di-peptides and tryptic
tri-peptides), contaminants, lipids and more.
Advanced noise removal processes have improved the quality of
a number of spectra that appeared in earlier versions.
Each spectrum contains extensive annotation, and now user libraries
can be created with the same degree of annotation.
The MS/MS library now also includes more than 5,000 glycan (native and
fluorescently-labeled) spectra of over 100 compounds (a tenfold
increase over the previous release), shown in standard "cartoon" format
- The MS/MS library now also includes more than 5,000 glycan (native and fluorescently-labeled) spectra of over 100 compounds (a tenfold increase over the previous release), shown in standard "cartoon" format shown below.
- GI RI Library: RI data are provided for over 82,000 compounds, an increase of over 12,000 compounds from the 2011 version. More than 56K of these compounds have spectra in the EI Library. The total number of experimental RI values and GC Methods in this release is 387,463, which is an increase of over 10% from NIST 11. The detail of the GC Methods allows for the reproduction the analysis that resulted in the reported RI value and to see the original citation from which the data were derived. As with the previous release, it is possible to do a string search for text in the Text Info pane of a spectrum display to find keywords in titles or column types (RMB menu, Find selection). As has been the case for the last two releases the GC Method/Retention Index Library is also available without the mass spectral data and is provided with its own Search Program.
Updated Software: A number of major new features have been added to the search software. The most significant are
- EI MS Library:
- Optional use of retention index (RI) in browsing and library searching.
The RI can be displayed in the hit list and/or used for
penalize the Match Factor in library searches.
Indexing of older user libraries allows RI values saved in them to be used for library searching.
Spectra imported into the Librarian tab can be assigned an RI value via the Edit function for library searching purposes.
- Simplified derivative identification.
Names of derivative compounds have been extensively simplified
to the underivitized precursor compound plus the derivative name
(e.g. "L-Alanine, TMS derivative").
Derivative structures optionally can also be displayed
as the underivitized precursor compound with the derivative name.
(This is settable from View > Derivative Parent menu in the
Lib Search tab.)
The simplified names for derivatives also help in the hit list.
- Optional use of retention index (RI) in browsing and library searching. The RI can be displayed in the hit list and/or used for penalize the Match Factor in library searches.
- Tandem MS/MS Library (most data from ESI)
- Additional information
has been added to compound names in the Tandem MS library
that show the precursor ion, instrument and energy.
- Displaying additional MS/MS information in hit lists
- Search scoring for spectra with few dominent peaks—a common situation in Tandem MS—has been improved in 2012.
- Additional information has been added to compound names in the Tandem MS library that show the precursor ion, instrument and energy.
- All Libraries
- The InChI chemical identifier has been added to each compound
(in EI, GC/RI, and small molecule MS/MS libraries) -
clicking on it optionally bring up a NIH (PubChem) entry for the compound.
to PubChem. These InChIKeys may also be used for searching compound
information on the Web or for exact structure search in libraries.
- The spectrum editor
and spectrum-import function have undergone significant
enhancements to improve the development of user libraries.
It is now capable of editing accurate mass data, adding certain
field headers and contents, RI, and limited annotation of peaks.
As existed in the previous version, it is still possible to use
Comments Tags (see Help file) to add non-specific field headers and
contents. The Other Names (Synonyms) of the dialog box
is used to add Field Headers and the contents for those
- Structure chirality features are now supported.
This has been the case for user libraries in past releases,
but is now also the case for the mainlib and replib
of the EI Library, currently to a limited extent.
- Import of High resolution mass spectra (In-source tandem or EI with accuracy m/z)
The Spectrum Import function has a significant change. In prior versions of MS Search, spectra were imported only as integer m/z values MS Search v.2.2 provides far more control, including accurate m/z value imports with a specified number of decimal places for EI and in-source CAD spectra as well as spectra obtained using MSMS techniques.
(left NIST 2011 2.0g; right NIST 2014 2.0, similar to 2012 2.0g)
- Import of "in-tandem" spectra, which do not include a defined m/z of the precursor ion. To import these spectra, select "In-source spectra" in Spectrum Import Options.
- In-source spectra have accurate ion peak m/z and intensities. The accuracy is set in Spectrum Import Options: ion peak m/z tolerance down to 0.015 ppm or 0.00006 m/z units.
- Importing and displaying Glycan structures in KCF format.
(This is further described in Accurate Mass Capabilities in NIST14 Search Software[*] by James Little.)
A new In-source HiRes Identity Search for in-source/EI spectra with
accurate m/z value ions was developed. This search is done against a
user library containing in-source/EI accurate m/z-value or MS/MS
spectra using libraries built with Lib2NIST. Search Options are set
for MS/MS and In-source/EI with accurate m/z values in Spectrum
Search Options dialog box that are located in MS/MS tab. Unlike the
Identity MS/MS Search, this search does not compare precursor ion
- In-source spectra may be searched in In-source and/or MS/MS libraries with the new In-source HiRes search, Similarity Simple, Identity Normal or MS/MS Presearch OFF search options. For this purpose, adding Reverse Search option may useful.
- In-source spectra with accurate m/z may be added to a user library. Currently, these may be searched with In-source HiRes search only with the Presearch OFF option. Rebuild the library with Lib2NIST to get in-source HiRes search benefits.
- The InChI chemical identifier has been added to each compound (in EI, GC/RI, and small molecule MS/MS libraries) - clicking on it optionally bring up a NIH (PubChem) entry for the compound. to PubChem. These InChIKeys may also be used for searching compound information on the Web or for exact structure search in libraries.
New in NIST 11
New in NIST 08
New in NIST 05
New in NIST 02 and previous versions
Automated Mass Spectrometry Deconvolution and Identification System (AMDIS)
The AMDIS software extracts pure component spectra from complex GC/MS or LC/MS data files and searches against specialized libraries or the NIST library. This module was developed at the National Institute of Standards and Technology (NIST) for the critical task of verifying a major international treaty, the Chemical Weapons Convention. 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. Libraries can be built directly from analyzed data files or from spectra in the NIST/EPS/NIH Database. AMDIS can also serve as a preprocessing tool for the GC/MS data files, automatically performing noise reduction for all components. It permits traditional library searching for any selected component. A flexible interface is provided to assist the analysis of complex matrices.
Included as a separate utility, AMDIS attempts to reconstruct original mass spectra for individual components in arbitrarily complex GC/MS and LC/MS reconstructed total ion current (RTIC) chromatograms; and, if a target library is provided, can directly identify target compounds. AMDIS is especially useful when an RTIC chromatographic peak represents multiple components. Regardless of each component's concentration, pure mass spectra are deconvoluted for analyses. AMDIS was developed by NIST for the Defense Weapons Agency (Department of Defense) for verifying compliance with a major international treaty (Chemical Weapons Convention) ratified by the United States Senate in 1997. In order to meet the rigorous requirements for this purpose, AMDIS was tested against more than 30,000 GC/MS data files accumulated by the EPA Contract Laboratory Program without a single false-positive for the target set of known chemical warfare agents. While this level of reliability may not be required for all laboratories, this shows the degree to which the algorithms have been tested.
AMDIS has been designed to reconstruct "pure component" spectra from complex RTIC chromatograms even when components are present at trace levels. For this purpose, observed chromatographic behavior is used along with a range of noise-reduction methods. AMDIS is distributed with specialized libraries (environmental, flavor and fragrance, and drugs and toxins), that were derived from the NIST Library. AMDIS has a range of other features, including the ability to search the entire NIST Library with any of the spectra extracted from the original data file. 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 2.65, AMDIS reads data files in the following formats:
- Agilent ChemStation (*.D)
- Agilent MS Engine (*.MS)
- Bruker (.MSF)
- Finnigan GCQ (*.MS)
- Finnigan INCON (*.MI)
- Finnigan ITDS (*.DAT)
- HP ChemStation (*.D)
- HP MS Engine (*.MS)
- INFICON GCMS (*.acq)
- JEOL/Shrader (*.lrp)
- Kratos Mach3 (*.run)
- MassLynx NT (*.*)
- Micromass (*.)
- mzXML/mzData (*.*) (new in NIST11)
- NetCDF (*.CDF)
- PE Turbo Mass (*.raw)
- Shimadzu MS (*.R##)
- Shrader/GCMate (*.lrp)
- Varian MS (*.MS)
- Varian SMS (*.sms)
- Varian XMS (*.xms)
- Xcalibur Raw (*.raw) - requires Xcalibur be installed
AMDIS may also be downloaded separately.
Additional NIST MS Tools: Mass Spec Interpreter
Figure: NIST MS interpreter
This utility enables the user to examine neutral losses, isotope patterns and possible chemical formulas along with computer assisted chemical structure/spectral analysis. Starting with Version 1.5, the program has offered a unique means of interpreting spectra of compounds not identified in the Library by the User spectrum search. This is most useful when no acceptable matching spectra are found in a User spectrum search of the NIST Library. 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.) along with an estimate of the molecular weight and chlorine/bromine content (the latter is based only on the spectrum itself).
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.
Figure: NIST Formula and Isotopic Pattern Generator
System Requirements - NIST14
Operating system requirements:
- Windows 2000, XP, Vista, 7, 8, 8.1, and 10 (both 32 and 64-bit editions of XP, Vista, 7, and 8) are fully supported.
- Windows 3.x, 95, 98, Me, and NT 3.x are not compatible with NIST14/11 (at least the standard version; ChemStation format might work).
- Windows NT 4 is partly compatible with NIST14/11: Only NIST MS Search, which provides access to the NIST 11 MS Library would work. The NIST11 version of AMDIS is not compatible with Windows NT 4.0. The latest version of AMDIS known to be compatible with Windows NT 4.0 SP1 and NIST11 MS Search is version 2.64 (build Jan 13, 2006). The user would also need
- Adobe PDF Reader to access the NIST Manual
- WinNT4Sp3+MSIE4.0/4.01/4.01SP1+hhupd.exe or WinNT4Sp6+MSIE4.01SP2 or later version of IE to access NIST MS Search HTML Help.
- Windows NT 4.0 SP1 and WinNT4Sp3+MSIE4.01Sp1+hhupd.exe under MS Virtual PC 2007 are the earliest versions of Windows that NIST14/11 has been tested.
Complete installation (libraries, NIST MS Search program, and AMDIS) requires about 1.4 GB of free hard disk space. The MS search program requires Windows NT 4.0, Windows 2000, XP, or Vista.
Note for Windows NT 4: Latest versiosn of AMDIS, MS Interpreter, and Lib2NIST are not compatible with Windows NT 4.0. You may need to download the older AMDIS version 2.63. Running 2.66 on NT 4 gives the error "AMDIS_32.EXE - Entry Point Not Found - The procedure entry point MonitorFromPoint could not be located in the dynamic link library USER32.dll".
NIST 08 Note: Old ChemStations (B1701BA): the error about $_ undefined can be resolved by replacing $_(number, string) with string in the ChemStation macros. Contact us for instructions if you run into this.
- "NIST 11: What's New and What Value Does it Offer?"
by O. David Sparkman, Separation Science, sepscience.com, 2011.
- Part 1 - The history and current status of NIST 11 and its value to analytical scientists.
- Part 2 - The history and current status of NIST 11 and its value to analytical scientists (more).
- Part 3 - The use of searches in the Other Search tab view is examined. These searches can be beneficial for identification of compounds from mass spectra obtained by ionization techniques other than EI and from data that provides a higher accuracy of the measure m/z value than is usually available for EI data.
- Part 4 - Discusses Incremental Name Search, replicate spectra, and the NIST GC Methods, and Retention Index Database.
- Part 5 - Shows how how spectra obtained by MS/MS methods from various soft ionization techniques, including those used with LC/MS can be searched against NIST MS and the results used to facilitate a structure determination.
- Separation Science MS Solutions also has additional AMDIS related articles
- A "Little" Mass Spec and Sailing blog - various resources and tips on NIST by James Little / Eastman Chemical Co: NIST searching at Eastman | identifying known unknowns | CID libraries | identification of surfactants
- MS Calc Pro - simple molecular structure drawing, fragmentation, MS digitization, and isotope calculation tool, with integration with NIST MS Search
- software: Tal-Aviv Molecule Identifier (TAMI) - The TAMI software automatically analyzes your measured mass spectra, based on the analysis of the measured isotopic pattern of the molecular ion (Isotope Abundance Analysis – IAA), and links with NIST's MS Library to confirm or reject its identification results. This significantly enhancing the confidence level in the NIST library identification. In addition, TAMI independently provides the sample elemental formula in case it is not in the library.
- MolView - free web-based ".MOL" file (molecular structure) editor. ".MOL" files can be imported/exported from NIST MS Search.
Demo Version - NIST 08
Download NIST 08 Demo. The demo differs from the full version of NIST mainly in that it contains a very small subset of the EI database and a slightly older version of the software (2008 version). Also, this is a demo does not contain the Agilent integration (ChemStation/MassHunter macros nor NIST in the ChemStation .L format), although you can load Agilent .D files into the included NIST AMDIS program, which in turn integrates with NIST MS Search. The demo also does not contain MS/MS spectra, although there is a separate peptide demo available for that (NIST MS/MS peptide demo).
Note: For some MS data systems that search for the NIST MS Search program location in the "c:\windows\win.ini" (or "c:\winnt\win.ini") file, you might need to edit that file in a text editor to change the line "[NISTMSDEMO]" to "[NISTMS]" like the real version of NIST.
Download AMDIS 2.71 (July 2012) (free) (a somewhat older version of this is included in demo and need not be downloaded separately)
Documentation & User Manual
- NIST User Manual
- Further information is in the NIST Help file (Help menu).
- 2014-07 - NIST 14 released
- 2012-07 - AMDIS 2.71 posted
- 2011-12-28 - An updated ChemStation macro (NISTSrch.mac) is available to avoid interference in situations where both ChemStation and another search system (e.g. Xcalibur or Masslynx) are used simultaneously on the same computer (by reusing the autoimp.msd file). [download ZIP] (contains NISTSrch.mac and install instructions).
Mass Spec Data System Compatibility
Instructions by MS manufacturer:
- Agilent ChemStation (or MassHunter) - The Agilent version of NIST is recommended for GC/MS ChemStation or MassHunter, as this provides the most seamless integration with Agilent data systems. This version includes a copy of the NIST library formatted in the Agilent library format (*.L) with structures, for searching by Agilent's PBM library search routines. Also, Agilent ChemStation (*.D) and MS Engine (*.MS) can be imported into AMDIS using the standard version of NIST. For LC/MS ChemStations (which don't use the .L library format), the standard version of NIST will work just as well.
- Thermo (Finnigan) - The standard version of NIST can be used with Xcalibur, which integrates directly with the Xcalibur data system. Also, Xcalibur Raw (*.raw), Finnigan GCQ (*.MS), INCOS (*.MI), ITDS (*.DAT) can be imported into AMDIS using the standard version of NIST. The NIST library in the Thermo Spectral ID is available in the multiformat version of NIST.
- Varian Saturn - The standard version of NIST can be used. Also, Varian (*.MS), SMS (*.sms), and XMS (*.xms) can be imported into AMDIS using the standard version of NIST.
- Waters MassLynx - The standard version of NIST is recommended, at least for MassLynx versions > 4.0. On search, the spectra is automatically transferred into the NIST MS Search window for library searching. (Older MassLynx versions only support the native MassLynx library format, which is available in the multiformat version of NIST and Agilent/Other version. In fact, newer MassLynx versions continue to support this method as well, but the information displayed has been reported to be more limited than with NIST MS Search--e.g. in terms of information displayed, search time, and 8-digit CAS number limit.) MassLynx NT (*.) can also be imported into AMDIS using the standard version of NIST.
- Waters Empower - Contact us for details. Please tell us what version of Waters Empower you are using.
- Shimadzu: NIST in the native Shimadzu GCMSSolution library format is available in the multiformat version of NIST, allowing searching (.qgd) directly from the Shimadzu software. The native Shimadzu library format has only been tested on recent 2.x versions of GCMSSolution software. Chemical structure diagrams are not included in the native Shimadzu format itself, though you can still browse structures in the NIST MS Search software. Alternately, using only the standard (or any other) version of NIST, it is possible to import old Shimadzu QP5000/QP5050 "CLASS-5000" software MS (*.R*) files into NIST AMDIS, for searching instead from the NIST MS Search software, but this approach does not work with the newer .qgd files without first converting the .qgd to .cdf (e.g. using MASSTransit).
- PE TurboMass (*.raw) files can be imported into NIST MS Search via AMDIS using the standard version of NIST. NIST MS Search may also be directly integrated with the PE TurboMass software with the standard version (but call us for instructions). Also, NIST in TurboMass library format (.IDI/.IDB/.PDB/.PDI), where TurboMass will do the library searching without MS Search, is included the multiformat version of NIST.
- Bruker .MSF files can be imported into AMDIS using the standard version of NIST.
- INFICON GCMS (*.acq) can be imported into AMDIS using the standard version of NIST. PC software for Hapsite® supports NIST and AMDIS.
- JEOL/Shrader/GCMate (*.lrp) can be imported into AMDIS using the standard version of NIST. Shrader also has direct interfaces into the standard version of NIST. Contact us for details.
- Kratos Mach3 (*.run) can be imported into AMDIS using the standard version of NIST.
- Micromass (*.) can be imported into AMDIS using the standard version of NIST.
- Others/NetCDF (*.cdf) can be imported into AMDIS using the standard version of NIST. NetCDF is a vendor-neutral format supported by a number of data systems and GC/MS format conversion software (e.g. GC/MS File Translator and MASSTransit).
(The above list is somewhat of a moving target. Please drop us an e-mail if anything here is incomplete.)
|841010||NIST 14 Standard Version||0*Lead time for this non-stock item is approximately 7 days.||$2495.00†3 or more: 5% off; 10 or more: 7% off.|
|841010HP||NIST14 with Agilent format||0*Lead time for this non-stock item is approximately 7 days.||$2795.00†3 or more: 5% off; 10 or more: 7% off.|
|841010MF||NIST 14 MULTIFORMAT||0*Lead time for this non-stock item is approximately 7 days.||$3950.00|
|841010UG||NIST 14 Standard Version, UPGRADE||0*Lead time for this non-stock item is approximately 7 days.||$1375.00†3 or more: 5% off; 10 or more: 7% off.|
|841010HPUG||NIST14 with Agilent format, UPGRADE||1||$1575.00†3 or more: 5% off; 10 or more: 7% off.|
|841010MFUG||NIST 14 with Shimadzu/Multiformat||0*Lead time for this non-stock item is approximately 7 days.||$2960.00|
|DOWNLOAD||Electronic Download Option. Add this if you are in a rush and want an electronic download e-mailed to you IN ADDITION to a CD and manual being shipped to you. Warning: the download is large ~ 800 MB.||2||$5.00|
|† Quantity discount 3 or more: 5% off; 10 or more: 7% off.|
|* Lead time for this non-stock item is approximately 7 days.|
|Ordering information. International (non-US) prices available through your local dealer.|
Which version to buy? Call or e-mail us if you have any questions about which version to buy. In summary:
- The standard version of NIST (841010) is recommended for most users (except for Agilent ChemStation/MassHunter and Shimadzu GC/MS Solutions). It includes the NIST library formatted in NIST format, which is the native format understood by the NIST MS Search program, which integrates with a number of data systems (e.g. Varian Saturn, Thermo Xcalibur, Waters MassLynx version >= 4.0). GC/MS, LC/MS, and MS spectra from many data systems can also be imported indirectly into AMDIS (see above) and then library searched via the AMDIS-NIST MS Search program integration.
- The Agilent format version of NIST (841010HP) is recommended primarily for most Agilent ChemStation/MassHunter users. It includes everything in the standard version plus the NIST EI library formatted in the Agilent .L library format for library searching directly from Agilent software (e.g. Data Analysis PBM search).
- The Multiformat version of NIST (841010MF) is recommended for Shimadzu GCMSsolution users in particular. It includes everything in the standard and Agilent versions of NIST plus the following additional native formats: Shimadzu GCMSsolution, Waters MassLynx, and Thermo Spectral ID.
- Other formats may be available upon request.
- Other databases available: The NIST 14 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.
(Previous names: NIST 2011/NIST11/NIST 2008/NIST08)
- Search Names in Database Check whether a certain compound or class of compound exists within the NIST 14 or Wiley databases.
- Article By O. David Sparkman Evaluated and Expanded for Quality Figure 1. The NIST Mass Spectral Search Program with all seven of its Windows displayed. Added Features for Quality Prior to 1998, it had been six years since NIST released its last version of the NIST/EPA/NIH Mass Spectral Library. During that period, NIST has completed a ten-year project to completely evaluate the Library. As this process progressed, NIST was able to generate a number of spectra and acquire several important collections o...
- Update Registion NIST current version: The current version of NIST MS is 2014. Notifications on future NIST versions: New versions of the NIST MS database come out roughly every three years (e.g. 1998, 2002, 2005, 2008, 2011, 2014), with upgrades available for purchase. If you wish to be notified upon availability of new versions of the NIST database and upgrade offers, please fill out the form below. Details will also be announced on our NIST web page, at the ASMS meeting, and in our general mail list. Wiley M...
- A few features of NIST08 MS Search that you might not know about.