These are a form of secondary literature in which an editor selects information from primary sources and arranges it to facilitate a particular type of access.
Often, the data are reviewed and evaluated by the editors before inclusion, adding further value.
The right data collection can be more useful than searching primary sources, depending on the objective of your search.
Types of data collections
Dictionaries
This includes both classical lists of definitions of terms, and "chemical dictionaries" which have alphabetical lists of compounds, with various kinds of data.
Encyclopedias
Encyclopedias have substantial articles on relevant topics, usually in alphabetical order, usually with a significant bibliography of the source literature.
Physical data collections (including spectra collections)
Physical data collections can take many different forms, depending on the objective of the editor. Some are ordered by compound name or formula, others by the value of the property in question.
Reaction and synthesis guides
These may collect preparations of individual compounds, applications of individual reagents, or general methods, grouped by type of reaction, type of starting material or type of product.
Analytical methods guides
These may deal with specific or general techniques, grouped by analyte, matrix, or method.
Comprehensive works
These are usually ongoing series, attempting to summarize all of a given area of chemistry. Good examples include the Beilstein Handbook of Organic Chemistry and the Gmelin Handbook of Inorganic and Organometallic Chemistry.
Types of organization
Grouping by data vs. grouping by substance
If by substance, then by name, formula, or other scheme?
What is the chronological range, and how is it updated?
For additional access points, are there indexes to the data? For sources organized by compound name, synonym indexes and molecular formula and/or Registry Number indexes are popular, for example.
Examples of Widely Used Data Collections in Chemistry
CRC Handbook of Chemistry and Physics (SEL Ref Desk QD 65 .H3)
Familiar source; published annually but usually changes little from one year to the next.
Variety of useful physical and chemical data, with some references. Tables are grouped in broad subject sections.
Arrangement within tables varies.
Most frequently used for tables of organic compounds and inorganic compounds, which contain
data on melting points, boiling points, density and solubility among others.
Note that both tables have synonym indexes following the table.
Not very systematic in choice of data, and indexing can be inconsistent.
The electronic version may be browsed by table of contents, or searched by text term. It may also be searched by physical property values (requires a browser capable of handling Java 2 applets) and allows you to sort tabular information in a variety of ways. To use, select "Substance/Property Search", then pick the property or properties you wish to search by, then pick the appropriate operator (=, >, <, etc.), then enter the values you wish to search.
The electronic version may be searched freely by anyone, but display of data requires a subscription. The UC system has a current subscription to this version.
Merck Index (SEL Ref Desk RS 356 .M4)
Published by Merck Pharmaceuticals, with data primarily on organics, strongest on drugs (surprise!).
Includes physical data, preparation references., toxicity and uses.
Arranged alphabetically by chemical name; well-indexed; updated irregularly.
It also contains a small number of other tables, and a section describing over 400 "name reactions" in chemistry, with reaction schemes and references.
The Merck Index is now available in a Web version from CambridgeSoft at http://themerckindex.cambridgesoft.com/. The UC system now has a site licence for the Web version. Compound information may be searched by chemical name, CAS Registry Number, and selected property values. With a free ChemDraw plugin (not currently available on UCSB Library computers), you can also search by structure. Name reactions may be browsed alphabetically or searched by keyword.
Aldrich Catalog (SEL Ref Desk TP 202 .A48)
More than just a catalog...
Includes basic physical data, cross-references to Beilstein, Merck and Fieser, and safety information.
Arranged alphabetically, with indexes by molecular formula and CAS Registry Number.
The combined Aldrich and Sigma chemical catalogs are searchable on the Web at http://www.sigmaaldrich.com/ The online version additionally includes links to Aldrich's FT-IR, Raman and proton NMR spectra, as well as Materials Safety Data Sheets for each compound. If your browser can handle Java applets, you can also search by structure or substructure (with or without stereochemistry.)
Note that in both print and online versions, a single compound may appear in a number of different product records, usually representing various grades of purity. Note also, physical property data is usually only listed for the highest grade version of a given compound.
See also other chemical companies catalogs, both in print and on the Web. Check
InfoSurf Chemistry: Chemical Suppliers at http://www.library.ucsb.edu/subjects/chem/chemist4.html#chemicals.
This database, provided by CambridgeSoft, provides basic physical data and structure diagrams.
It also has links to websites containing other data for a large number of chemical compounds.
It is searchable by name, molecular weight, molecular formula,
CAS Registry Number.
With a free browser plug-in, you can also search by structure.
The basic ChemFinder site is freely available to all users, but is advertiser-supported. Also, to use more than a few times, you must register (free) on the site.
CambridgeSoft offers an ad-free subscription version under the name ChemINDEX.
Encyclopedia of Chemical Technology (SEL Ref TP 9 .E685 1991)
Commonly referred to as "Kirk-Othmer" after its early editors.
Wide-ranging, authoritative encyclopedia of chemical and process information
4th edition is now complete in 25 volumes plus supplement and index; 3rd and earlier editions still useful. Wiley is now releasing a 5th edition, but we have no plans to purchase it in print.
Very strong on industrially important chemicals.
Good subject indexing, cross-references and bibliographies.
Wiley has made this encyclopedia available in a browsable and searchable Web version at http://www.mrw.interscience.wiley.com/emrw/9780471238966/home. The UC system has a subscription. Note that articles are updated online as new versions are completed. Eventually, the online version will reflect the completed print 5th edition.
Other important encyclpedias of chemical engineering are:
Encyclopedia of Chemical Processing and Design, aka "McKetta's", SEL Ref TP 9 .E66
Ullman's Encyclopedia of Industrial Chemistry, SEL Ref TP 9 .U57 1985
Ullman's is also available in a Web version at http://www.mrw.interscience.wiley.com/emrw/9783527306732/home, and UC has a subscription to it as well.
Encyclopedia of Polymer Science and Engineering (SEL Ref TP 1087 .E46 2003)
Sister publication to Encyclopedia of Chemical Technology above.
Covers polymer science in great detail, with thorough indexing, good cross-references and excellent bibliographies.
This new 12 volume 3rd edition is organized interestingly: rather than alphabetically listing articles from Volume 1 to Volume 12, the volumes are grouped in three sets of four. For best results, consult the index in Volume 12 to find relevant articles.
Wiley now has a Web version at http://www.mrw.interscience.wiley.com/epst/index.html. UCSB does not yet have a subscription to this product.
Relatively recent, 12 volume work on polymeric materials; covers both natural and synthetic polymers, both specific compounds and classes of comounds; preparations, reactions and properties; processes and applications.
Well referenced and indexed.
Encyclopedia of Materials: Science and Technology (SEL Ref TA402 .E53 2001)
This is a recent source for the increasingly broad and multidisciplinary field of materials.
The electronic version (http://www.sciencedirect.com/science/referenceworks/0080431526) of what is a 10,000 page, 11 volume print work, may be searched by article author, theme, subject or cited author. UCSB does not currently have access to the electronic full text.
"Landolt-Bornstein" (QC 61 .L3 1961)
Actual title: Numerical Data and Functional Relationships in Science and Technology
Largest single collection of purely physical data -- over 300 volumes and sub-volumes in New Series alone.
The series went through six editions which superseded one another. The "New Series" doesn't replace the 6th edition. Both are listed in the indexes.
New Series is in both German and English; 6th Ed. is in entirely in German.
Lots of data, but poorly indexed in the print version. There are overall subject indexes, but they're not very good.
If you have a particular substance in mind, consult the three-volume substance index, then scan list for available property data.
UCSB's print volumes and indexes are currently in storage at the Library Annex, and may be requested from there.
Springer had produced a Web edition, now available through MetaPress.com. It was now truly text-searchable, though not searchable by numeric ranges, and it does display the full text of all the (300+) volumes of the New Series. UCSB currently has access to the volumes published from 1998-present.
More recently, Knovel (see: http://www.knovel.com) has produced an electronic version of Series 4 (Physical Chemistry), Volume 5 (Phase Equilibria, Crystallographic and Thermodynamic Data of Binary Alloys). This version includes the full text of the print volume, but also has a section of interactive phase diagrams and graphs, greatly enhancing the power and usefulness of the data. UCSB does not yet have a subscription to this version. You can see an example of an interactive phase diagram in the Knovel Sample Book at http://www.knovel.com/knovel2/Toc.jsp?SpaceID=10107&BookID=901. It is not known whether Knovel plans to produce similar editions of the other Landolt-Bornstein series and volumes.
International Critical Tables of Numerical Data, Physics, Chemistry and Technology (SEL Ref Q 199 .N27)
This collection of property tables, published in 1926, is still highly regarded as a source of useful property data over 80 years later. Recently, an electronic versionhttp://www.knovel.com/knovel2/Toc.jsp?SpaceID=10093&BookID=735 was made available free of charge to academic institutions by Knovel, Inc.. The electronic version can be searched by keyword, or by links from the original subject index. Some of the tables have been "knovelized" to make them available as sortable, filterable spreadsheet-like tables.
Other "free" Knovel data collections include: Knovel Critical Tables, and Smithsonian Physical Tables. All Knovel digitized reference works may be searched for no charge, but display of the data in most requires a paid institutional subscription.
"Comprehensive Chemistry" Series
(various call numbers, see below)
Pergamon Press (a division of Reed Elsevier) publishes a number of sets in various subject areas containing review articles by eminent researchers.
Within each set, the article chapters are grouped into volumes by broad subject area.
The indexing is mediocre and you may have to check several possible headings to find the desired information.
Elsevier has begun to make some of these titles available in electronic form on its ScienceDirect platform (see http://www.sciencedirect.com/. Click on Books, then on Reference Works, for a complete list.)
Currently available titles in chemisry and related fields are:
Comprehensive Toxicology SEL Ref RA 1199 .C648 1997
Encyclopedia of Inorganic Chemistry (SEL Ref QD148 .E53 1994)
Fairly recent; mixture of short "definition" articles with longer review articles by noted authors with good bibliographies.
Covers inorganic, bioinorganic, organo-metallic and coordination chemistry
Alphabetical organization, with thematic list in the foreword, subject index and list of contributors.
CRC Handbook of Data on Organic Compounds (HODOC) (SEL Ref QD 257.7 .H36)
Multi-volume set gives structures, basic physical properties of organic (and some organometallic) compounds.
Includes references to Beilsteinand to Sadtler spectra collections.
Alphabetical order. Indexes for synonyms, formulas, spectral peaks, CAS Registry #'s. Now in 3rd edition.
An electronic version, Properties of Organic Compounds is available at http://www.chemnetbase.com/scripts/pocweb.exe, part of CHEMnetBASE. It is searchable by name or chemical property, and with the proper structure-drawing plugin, by substructure. The electronic version gives spectral peaks, but not always the Sadtler cross-references.
Handbook of Physical Properties of Organic Compounds (SEL Ref QD 257.7 .H374 1997)
Single volume, gives structure and data important to environmental fate of compounds (mp, bp, water solubility, octanol-water partition coefficient,
vapor pressure, pKa, Henry's Law constant, and atmospheric hydroxyl radical reaction rate constant), and references.
Arranged by CAS Registry Number, with name and molecular formula indexes.
"Dictionary of Compounds" Series
CRC Press publishes a variety of "dictionaries" of compounds (formerly published by Chapman-Hall.)
They give structure diagrams, basic physical data (on both the compound and significant derivatives), and references for other information.
Alphabetical arrangement; well-indexed, including CAS Registry #'s.
Current sets include:
Dictionary of Organic Compounds, 6th ed. SEL Ref QD 251 .D5 1996
Dictionary of Natural ProductsSEL Ref QD 415 .A25 D53 1994
Dictionary of Inorganic CompoundsSEL Ref QD 148 .D53 1992
Note: Unlike the other titles, this one is arranged by molecular formula, with the elements arranged alphabetically.
Dictionary of Organometallic Compounds, 2nd ed. SEL Ref QD 411 .D53 1995
Dictionary of Organophosphorus CompoundsSEL Ref QD 412 .P1 E36 1988
Dictionary of AntibioticsSEL Ref RS 431 .A6 D53 1988
Dictionary of DrugsSEL Ref RS 51 .D479 1990
Dictionary of Analytical ReagentsSEL Ref QD 77 .D498 1993
CRC has a Web version of the combined chemical dictionaries as part of ChemNetBase at http://www.chemnetbase.com/scripts/ccdweb.exe. The UC system has a subscription to this resource. Like "Properties of Organic Compounds" mentioned above, it is searchable by name, chemical property or (with plug-in) by substructure.
Theilheimer's Synthetic Methods (QD 262 .S9)
In many respects it's more of an index to the literature than a data collection; covering organic reaction techniques.
Compiled annually; companion to Derwent Journal of Synthetic Methods.
Detailed classification scheme by the type of bond formed, type of reaction, type of bond broken and reagent(s) used. A tough reference to use....
"Houben-Weyl" Methoden der Organischen Chemie (QD 258 .M4)
A very comprehensive series on organic methods, with periodic supplements.
Organized by chemical classes.
Entirely in German, until relatively recently.
Now publishing specialized sets, e.g. on stereoselective reactions.
Stereoselective Synthesis SEL Ref QD 258 .M4 1952 v.E21 parts 1-10
Published in 1996, this is an excellent compendium of methods for synthesizing and characterizing stereospecific compounds, with good indexing.
Starting in 2002, "Houben-Weyl" was relaunched under the title Science of Synthesis -- Houben-Weyl Methods of Molecular Transformations. This is an electronic version of a handbook of organic synthetic methods, in two parts: Science of Synthesis contains 35 volumes (and growing), covering the fields of Organometallics; Hetarenes and Related Ring Systems; Compounds with Four Carbon-Heteroatom Bonds e.g. Carbonic Acids, Imidic Acids etc.; Compounds with Three Carbon-Heteroatom Bonds e.g. Nitriles, Isocyanides, and Derivatives, Amides and Derivatives, Peptides, Lactams, Thio-, Seleno- and Tellurocarboxylic Acids and Derivatives, Compounds with Two Carbon-Heteroatom Bonds e.g. Ketones, and Heteroatom Analogues of Aldehydes and Ketones and Compunds with One Saturated Carbon-Heteroatom Bond (e.g. Fluorine). It is browsable by the table of contents, and may be searched by chemical name or chemical structure.
The Houben-Weyl Archive (1909 to 2004) provides immediate access to 146 000 product specific experimental procedures, 580 000 structures, and 700 000 references in all fields of synthetic organic chemistry - dating back to the early 1800s. It may be browsed by table of contents, or searched for name reactions. Most of the earlier volumes are in German. UCSB has a subscription to this resource.
Organic Reactions (SEL Ref QD 251 .O68)
Annual publication with review articles on important synthetic methods.
Articles are published in no particular order, but the series is well-indexed, with cumulative author and chapter/topic indexes in each volume for all the preceding volumes.
Wiley is releasing an electronic version on the Web (see: http://www3.interscience.wiley.com/cgi-bin/mrwhome/107610747/HOME. It currently includes volumes 25-68 of the printed work. UCSB does not yet have a subscription to the online version. Tables of contents and abstracts of the articles may be viewed by non-subscribers.
Organic Syntheses (SEL Ref QD 262 .O68)
Annual publication with tested syntheses of organic and organometallic compounds.
Gives detailed descriptions of synthetic techniques, reagents, yields and safety aspects.
Collective volumes include revised and updated syntheses from annual volumes. There is a cumulative index for the first eight collective volumes.
The publishers, in collaboration with Wiley and CambridgeSoft, has released a FREEWeb version at http://www.orgsyn.org/ With a free chemical drawing plug-in available at the Web site, the online version is substructure searchable.
Wiley has also released a somewhat more up-to-date subscription version. Note that articles in this Wiley reference work (and many others) are available on a pay-per-view basis to individual users.
Inorganic Syntheses (SEL Ref QD 151 .I5)
A less-than-annual publication, similar in format to Organic Syntheses
Covers inorganic and organometallic compounds (including boranes, synthetic metals, superconductors)
No collective volumes, but the indexes cumulate every five volumes. Wiley has begun to release volumes of Inorganic Syntheses in PDF format online, e.g. Volume 33, but they are not searchable as a true database yet. UCSB does not have an online subscription.
Fieser and Fieser's Reagents for Organic Synthesis (SEL Ref QD 262 .F5)
Classic series reporting on new reagents and new uses for old reagents.
Published less-than-annually.
Alphabetical list of reagents, with author and subject index.
Cumulative index for Vols. 1-12.
Wiley is creating an electronic version of this series. UCSB does not have a subscription to this as yet. It is rumored that Wiley may incorporate "Fieser" in with other synthesis-related series which they publish, but no such product has been released yet.
Encyclopedia of Reagents for Organic Synthesis (SEL Ref QD 77 .E53 1995)
Recent multi-volume set, listing compounds in alphabetical order
Gives physical data and brief, but detailed description of uses
Excellent references and indexing (compound name, formula, type of reaction)
Wiley has released a browsable and searchable electronic version called e-EROS; see http://www.mrw.interscience.wiley.com/eros/index.html. The electronic version of EROS is structure, substructure and reaction-searchable via a Java applet. UCSB now has subscription access to this resource.
Spectra Collections
UCSB Library has a variety of collections of spectra, some one volume, some multivolume, including IR, NMR, UV, powder diffraction, etc..
Most are located at either QC 435-765 or QD 95-96.
Some have general coverage, some deal with specific classes of compounds.
In ascending order of size and complexity, the main SEL Ref Area spectra collections are:
http://riodb01.ibase.aist.go.jp/sdbs/cgi-bin/cre_index.cgi?lang=eng
This site, from the National Institute of Materials and Chemical Research in Japan, contains full spectra and, in many cases, peak assignments for about 32,800 compounds, including about 23,500 electron-impact mass spectra, 12,500 13C NMR, 14,300 proton NMR, 50,500 Fourier transform (FT) IR, 3,500 Raman and 2,500 ESR spectra. Peak assignments are provided, where possible, for the NMR spectra. The database is searchable by compound name, CAS Registry Number, molecular formula and NMR or IR peaks. The database is free to the public, but users are asked to download no more than 50 spectra per day without specific permission of the site owners.
http://webbook.nist.gov/
Among other data, NIST Chemistry Webbook has IR spectra for over 16,000 compounds, mass spectra for over 15,000 compounds, UV/visible spectra for over 1,600 compounds and electronic and vibrational spectra for over 5000 compounds which may be searched in a variety of ways, displayed and printed. Note that the variety of data available here is growing; well-worth checking for a wide variety of data. The Webbook may also be searched by keyword, property or chemical name along with a large number of NIST databases at the NIST Data Gateway. http://srdata.nist.gov/gateway/.
Sadtler Handbook of Proton NMR Spectra (SEL Ref QC 490 .S23) Sadtler Guide to Carbon 13 NMR Spectra (SEL Ref QC 762 .S28 1983) Aldrich Library of NMR Spectra (3 volumes, Ref QC 762 .P69) Aldrich Library of 13C and 1H FT NMR Spectra (3 volumes, Ref QD 96 .F68 P67 1993) Handbook of Proton-NMR Spectra and Data (10 volumes + index, Ref QC 762 .H33 1985)
Sadtler Spectra Series (SEL Ref QD 95 various)
Looseleaf collections of spectra, arranged in order of publication.
UCSB has the UV, proton NMR, and grating IR collections, plus the "Monomers and Polymers" commercial collection.
All three main sets share common indexes for chemical names, chemical classes and molecular formulas.
Each index is in two parts: up to 1980 and 1981 to present.
Special indexes:
IR: Index by wave number of highest peak
UV: By wavelength of highest absorption
NMR: Molecular weight index
Sadtler uses their own system of nomenclature, which is not internally consistent:
Methylferrocene = "Ferrocene, methyl"
Ferrocene = "Iron, dicyclopentadienyl"
Their computerized alphabetization of the chemical index can be confusing as well.
Suggestion: Check the formula index first, unless very sure of the name, because it is usually easier to look at a list of possible compound names and decide which one(s) might be your desired compound, than it is to look at your compound and figure out which of a host of possible names Sadtler might have used for it.
Formula Index arranges molecular formulas according to:
C, H, Br, Cl, F, I, N, O, P, S, Si, M (where M stands for any other elements)
Compounds are listed in order of the number of carbons, then the number of hydrogens, etc., right to left, except for M elements.
Encyclopedia of Nuclear Magnetic Resonance (SEL Ref QC 762 .E53 1996)
Not a spectra collection; gives articles on techniques, applications, types of substances on which NMR has been done.
Vol. 1 is all on "historical perspectives" on NMR.
Excellent references and indexing.
Encyclopedia of Spectroscopy and Spectrometry (SEL Ref QD 95 .E55 2000)
New three volume work, covers all forms of spectroscopy.
Articles on particular types of spectroscopy, and on types of substances which one might examine.
Well indexed; lots of "further reading" with each article.
Volume 3 contains lots of useful tables in the appendices.
A Web version is available at http://www.sciencedirect.com/science/referenceworks/0122266803. UCSB does not currently have a subscription.
Recent five volume work, covering all areas of computers in chemistry: structure-activity relationships, molecular modeling, electronic structure modeling...you name it.
Good indexing; lots of references.
Encyclopedia of Analytical Chemistry (SEL Ref QD 71.5 .E52 2000)
Recent and comprehensive.
The 15 volume set devotes its first ten volumes to areas of chemical analysis (e.g., Chemical Weapons Chemical Analysis; Environment: Water and Waste; Peptides and Proteins; Surfaces) and the last five volumes to methods (e.g., Atomic Spectroscopy; Liquid Chromatography; Radiochemical Methods).
The articles are detailed, by experts in their fields, with good refernces and cross-referencing.
Excellent very recent reference for analytical chemistry. Its articles cover:
Techniques, like "atomic absorption spectroscopy"
Analytes, like "antimony", " asbestos", "carbohydrates"
Matrices, like " blood", "ceramics"
Classes of analysis, like "bioprocess analysis", "forensic science"
Well-indexed and cross-referenced.
Comprehensive Analytical Chemistry (QD 75. W5)
A 43 volume (and growing) series, each devoted to a particular analytical technique. (UCSB currently has 1-37.)
Excellent source of detailed information on the techniques covered. Since the series started in 1959, some of the earlier volumes are rather dated.
Current Protocols (Various call numbers)
The Current Protocols series are laboratory manuals considered a benchmark for scientific research methods. With their regular updates, these publications constantly evolve and change to meet the needs of the scientific research community. They include:
Step-by-step protocols with annotations that alert you to special considerations,tips, and optional procedures.
Alternate and support protocols to accommodate different equipment and desired results.
Materials lists for each protocol to ensure you have everything you need before you start work.
Detailed recipes for reagents, solutions, and culture media.
Expert commentaries filled with scientific insight, including general background, troubleshooting instructions, and planning considerations.
Tables and figures to clarify complex procedures.
Appendices filled with useful reference material.
The online version at http://www.mrw2.interscience.wiley.com/cponline/tserver.dll> includes Current Protocols in Cell Biology, Cytometry, Human Genetics, Immunology (UCSB print: QR 183 .C87 1994), Microbiology; Molecular Biology (UCSB print: QH 506 .C87 1994), Neuroscience, Nucleic Acid Chemistry, Pharmacology, Protein Science, and Toxicology. The protocols are browsable by Table of contents or keyword searchable with stemming (truncation) and a subject thesaurus.
This database, from the National Library of Medicine, indexes over 4700 compounds. It is searchable by chemical name, CAS Registry Number, or keyword.
Categories of data include: Human Health Effects, Emergency Medical Treatment, Animal Toxicity Studies, Metabolism/Pharmacokinetics, Pharmacology, Environmental Fate/Exposure, Chemical/Physical Properties, Chemical Safety & Handling, Occupational Exposure Standards, Manufacturing/Use Information, Laboratory Methods, Special References, and Synonyms and Identifiers. References are provided for all data, as well as information on when the record was updated.
Note that the quantity of information varies considerable with how much the compound has been studied for health and safety.
Sax's Dangerous Properties of Industrial Materials (SEL Ref T 55.3 .H3 L494 2005)
Excellent collection of info, especially LD50 and related data
Some information, especially references, are heavily abbreviated. Consult the guide in Vol. 1 to interpret the notations.
Alphabetical by substance. Good synonym index, CAS Registry Number index.
Everything you always wanted to know about setting up and operating a laboratory safely.
Other Data Collections on the Web
Many classic data collections are not available on the Web because their publishers
are making good money off the print versions, and they haven't figured out how to best make money off of Web versions.
However, there are some good collections on the Web, mostly from government sources, academic sources, or commercial firms seeking to demonstrate the usefulness of their products.
In addition to sites mentioned above, see also InfoSurf "Internet Resources in Chemisty page at
http://www.library.ucsb.edu/subjects/chem/chemistr.html#data for some examples.
