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HaveItAll MS Database
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HaveItAll MS Database

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Access Over 198,000 Mass Spectra

Bio-Rad Laboratories, Informatics Division, a leader in MS Informatics, offers a reliable source of MS data
that chemists can search and use as a reference in the KnowItAll Informatics System's fully integrated
environment for mass spectrometry.

High-Quality Mass Spectral Data

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The HaveItAll® MS collection of spectra and related information includes data from the National Institute of
Standards and Technology (NIST) with the assistance of expert advisors from the Environmental Protection
Agency (EPA) and National Institutes of Health (NIH).

Bio-Rad also includes access to the AAFS (American Academy of Forensic Sciences) Toxicology Section:
Mass Spectra of Drugs Database and access to an MS database with direct links to the NIOSH Pocket
Guide to Chemical Hazards from the National Institute for Occupational Safety and Health of the United
States Centers for Disease Control and Prevention.

Finally, HaveItAll MS offers almost 50,000 spectra from Chemical Concepts, a Wiley Division, including
Chemical Concepts MS Database of Industrial Compounds, Volatile Compounds in Food,

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Geochemicals/Petrochemicals & Biomarkers, Steroids, and Drugs.

HaveItAll MS Data Covers a Wide Range of Applications

This database includes high-quality spectra including:

NIST/EPA/NIH Mass Spectral Database, '02 Edition

Chemical Concepts MS Database of Industrial Compounds

Chemical Concepts MS Database of Volatile Compounds in Food

Chemical Concepts MS Database of Geochemicals/Petrochemicals & Biomarkers

Chemical Concepts MS Database of Androstanes & Estrogens and other Steroids

Chemical Concepts MS Database of Drugs

AAFS Toxicology Section: Mass Spectra of Drugs

NIOSH Pocket Guide to Chemical Hazards Compounds-MS

NIST/EPA/NIH Mass Spectral Database '02 - 147,198 spectra (Database Code MS)

This database, also known as NIST '02, is a fully evaluated collection of electron-ionization mass spectra.
According to NIST, it is the product of a fifteen-year effort by a team of experienced mass spectrometrists
in which each spectrum was examined for correctness. This has led to thousands of selections, deletions
and modifications to produce an optimal reference database of compound identification by spectrum
matching, and database searching. All decisions required agreement by two evaluators. It contains
147,198 compounds with mass spectra.

This collection was developed to provide reliable electron-impact mass spectral "fingerprints" to assist in
the identification of compounds. Since the principal method employed for the chemical identification
process is computerized database searching, care is taken during preparation and evaluation of the data to
insure that it is optimally prepared for this application.

The database includes high-quality spectra either measured specifically for the database or taken from
major practical collections such as: Chemical Concepts - including Prof. Henneberg's industrial chemicals
collection, Georgia and Virginia Crime Laboratories, TNO Flavors and Fragrances, AAFS Toxicology Section,
Drug Database, Association of Official Racing Chemists, St. Louis University Urinary Acids, VERIFIN &
CBDCOM Chemical Weapons, Japan AIST/NIMC Collection, Eastman Chemical Company, Russian Academy
of Sciences and NIST.

Each spectrum is assigned an unique number. Each chemical compound must be identified by a structure
and/or its Chemical Abstracts Service (CAS) registry number. Virtually all compounds are accompanied by
structures. In addition to its structure and/or CAS registry number, each compound is identified by an
empirical molecular formula, a primary name that is preferably an easily recognizable common name.
Whenever multiple names are available, they are also given.

Chemical Concepts MS Database of Industrial Compounds - 41,110 spectra (Database Code MT)

This database consists of mass spectra of more than 41,000 compounds. It is intended to satisfy the
academic need for a collection of organic compounds. To those who are employed in industry and resort to
mass spectrometry for the identification of organic compounds, this database of spectra is intended to
serve as a reference. The main part of this mass spectral reference database comes from the Industrial
Chemicals Collection of Prof Henneberg, Max-Planck-Institut für Kohlenforschung, Mülheim, Germany. Also
universities and institutes such as ETH, Zürich, Switzerland and ISAS, Dortmund, Germany have
contributed their research spectra to this collection.

Chemical Concepts MS Database of Volatile Compounds in Food - 1,598 spectra (Database Code
MV)

The Volatile Compounds in Food reference mass spectra collection covers the whole range of volatile
compounds in food. Apart from the large number of natural, nature-identical and artificial flavors and
aromas, there are, among others, food additives and solvents, pesticides and veterinary pharmaceutical
compounds, which are frequently found as residues. Derivatives of non-volatile compounds such as sugars
or polyhydroxy phenols are also available. A substantial number of the flavor and aroma compounds in this
collection contain oxygen functional groups. The following are frequently present: alcohols, ethers,
aldehydes, ketones, acetals, ketals, acids, and esters.

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Chemical Concepts MS Database of Geochemicals/Petrochemicals & Biomarkers - 1,093 spectra

(Database Code MG)

This reference collection contains 1,093 mass spectra of well-defined compounds. The spectra have been
measured by J. W. de Leeuw's group in the Department of Marine Biogeochemistry at the Netherlands
Institute of Sea Research (NIOZ). The substances have been carefully isolated, and purified. Chemical
structures have been elucidated, if necessary, by a variety of techniques, including NMR spectroscopy, and
single-crystal X-ray structure analysis. The spectra were collected during an extensive project on the
occurrence of resistant biomacromolecules, and lipids in sedimentary organic matter, and mechanisms of
fossil fuel generation as well as the chemistry of organic sulfur in the geosphere. This comprehensive
collection covers a wide range of components relevant to the geo- and petrochemical fields. Substance
classes include saturated, unsaturated and aromatic hydrocarbons, aromatic and non-aromatic sulfur and
oxygen compounds, terpenes, steroids, and their degradation products.

Chemical Concepts MS Database of Androstanes & Estrogens and other Steroids - 2,498 spectra
(Database Code MU)

The collection contains 2,498 EI mass spectra of androgens and estrogens and their trimethylsily-, O-
methoxyoxime-, and acetal derivatives. Each spectrum is accompanied by the structure and trivial name,
molecular formula, molecular weight, nominal mass, and base peak. All spectra of androgens and
estrogens have been obtained on the same mass spectrometer under identical conditions. Steroids are of
considerable therapeutic importance, and the collection is thus of particular interest to the pharmaceutical
industry. This collection is an invaluable source of data to chemists and biochemists involved in drug
development, drug screening and clinical toxicology, as well as to endocrinologists, natural products
chemists, and mass spectroscopists.

Chemical Concepts MS Database of Drugs - 2,204 spectra (Database Code MD)

This collection contains 2,204 mass spectra of drugs, pharmaceuticals, and metabolites. Each spectrum is
accompanied by the structure, and trivial name, molecular formula, and molecular weight. This collection
is an invaluable source of data to chemists, and biochemists involved in drug development, drug
screening, and clinical toxicology, as well as to mass spectroscopists.

AAFS Toxicology Section: Mass Spectra of Drugs - 1,834 spectra (Database Code AF)

This database is a subset of one that has been compiled over a period of many years by Dr. Graham Jones
and colleagues in Edmonton, Alberta, Canada. Pure drug spectra, plus a few breakdown products and pure
metabolite standards have been edited into a single database. A committee was set up to coordinate the
generation of reliable mass spectra of new drugs and metabolite standards, and to make these available to
the profession on a timely basis. This database provides 1,800 pure drug spectra. The current version of
full spectra was last updated May 2001. Most of the database entries have been verified by searching each
of them against an independently prepared database: mostly the Pfleger/Maurer/Weber (PMW) database
and the Wiley database. A few entries could not be verified readily against the available reference libraries.
Rather than discard potentially good spectra, these have been labeled as "unverified". All spectra were run
on Agilent (Hewlett Packard) quadrupole instruments (5985, 5970/71/72/73) tuned against PFTBA. Also,
included with the spectra are names, molecular formulas, molecular weights, and chemical structures. The
information and data contained within the database is for the information and assistance of forensic
toxicologists and allied professions. While every care has been taken to avoid errors, neither the
committee, nor the Toxicology Section of the AAFS, will be held liable for the consequences of any errors
which may have been overlooked. It is the responsibility of any end-user of the information, regardless of
profession, to ensure that decisions regarding the final identification of drugs or their metabolites are
independently verified.

NIOSH Pocket Guide to Chemical Hazards

Bio-Rad has provided six databases of spectral data related to the NIOSH Pocket Guide to Chemical
Hazards. All 677 chemicals found in the guide are listed but not all have spectral data.

176
NIOSH Pocket Guide to Chemical Hazards-ATR (Database Code NA)
spectra
407
NIOSH Pocket Guide to Chemical Hazards-IR (Database Code NI)
spectra
273
NIOSH Pocket Guide to Chemical Hazards-VP (Database Code NV)
spectra

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116
NIOSH Pocket Guide to Chemical Hazards-HNMR (Database Code NH)
spectra
212
NIOSH Pocket Guide to Chemical Hazards-CNMR (Database Code NN)
spectra
500
NIOSH Pocket Guide to Chemical Hazards-MS (Database Code NS)
spectra

The six databases containing all 677 compounds found in the NIOSH Pocket Guide to Chemical Hazards
from the National Institute for Occupational Safety and Health of the United States Centers for Disease
Control and Prevention are: an IR condensed phase database, an IR ATR database, a IR vapor phase
database, a proton NMR database, a carbon NMR database, and a MS database. These databases allow
users to search by structure, spectra, or property (name, CAS registry number, etc.), identify a compound,
then with the click of a mouse, link to the corresponding information from the CDC web site in the
BrowseIt plug-in to provide information on exposure limits, personal protection, respirator
recommendations, etc. These databases are welcome additions to our existing HaveItAll® database
subscriptions.

The NIOSH Pocket Guide to Chemical Hazards is intended as a source of general industrial hygiene
information on several hundred chemicals/classes for workers, employers, and occupational health
professionals. It does not contain an analysis of all pertinent data, rather it presents key information, and
data in abbreviated or tabular form for chemicals or substance groupings (e.g. cyanides, fluorides,
manganese compounds) that are found in the work environment. The information found in the guide
should help users recognize, and control occupational chemical hazards. The chemicals or substances
contained in this revision include all substances for which the National Institute for Occupational Safety
and Health (NIOSH) has recommended exposure limits (RELs), and those with permissible exposure limits
(PELs) as found in the Occupational Safety and Health Administration (OSHA) General Industry Air
Contaminants Standard (29 CFR 1910.1000).

Database Searching & Management

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Enhance the power of the KnowItAll Informatics System with access to these databases for one year of
unlimited searching.

Extend The Use of MS Data Beyond an MS Instrument Search.

*Requires KnowItAll's Database Building Option to build databases and AssignIt™ Option to add assignments to the
data. Please contact Bio- Rad to determine which file formats are supported..

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