Many printed compilations of spectra and related reference sources (handbooks, encyclopedias, etc.) are available in the library collection. Over the years we've compiled a bibliography of selected printed sources, covering general sources, IR, NMR, mass, UV-VIS, Raman, and other types of spectra. Since spectral compilations are hardly ever published in print anymore, this list is fairly static and is provided here as a PDF document.
Note: Many of the spectra in these collections are now available for free lookup in BioRad's Spectrabase tool, searchable by CAS RN, InChi, or name, but not by sub/structure, peaks, or MF.
The Sadtler Standard Spectra comprised one of the largest cumulations of published chemical spectra. Compounds represented in these sets are almost exclusively organic. All ceased print publication after 1996.
There are five large sets and several smaller sets (bound in green) shelved in the Spectra collection:
|Type||Holdings||No. of Spectra||Indexes|
|Infrared Prism||vols. 1-123||91,000||combined|
|Infrared Grating||vols. 1-123||91,000||combined|
|Infrared Grating: Inorganics||vols.1-5||1,300||in v.5|
|Proton NMR (100MHz)||vols. 1-118||64,000||combined|
|Proton NMR (300MHz)||vols.1-24||12,000||separate|
|Carbon-13 NMR||vols. 1-210||42,000||combined, plus separate index set|
|Dyes/Stains/Pigments UV||vols. 1-6||862||in v.6|
|DTA Thermograms||vols.1-6||2,000||in v.6|
Cumulative combined indexes of the five largest sets (IR Prism, IR Grating, UV, Proton NMR, and Carbon-13 NMR) are shelved together at the beginning of the Sadtler Standard Spectra sets. Smaller sets are indexed separately in the last volume of each. The Carbon-13 set also has its own index volumes. (The spectra themselves are in no particular order -- you can only locate them with the indexes.)
The indexes are divided into three sections: Molecular Formula, Alphabetical, Chemical Class. Each of these consists of two parts: the first covers spectra up to 1980, and the supplement covers 1981 to 1995; with 1996 covered in a separate appendix. Each index section indexes the five main sets of spectra. To avoid nomenclature problems, it's best to start with the Molecular Formula indexes. After locating your compound in the index, note the reference number from the appropriate column on the right, and then consult the appropriate Sadtler set and volume.
|Molecular Formula Index||Compounds are listed in this index in Hill formula order: number of carbon atoms first, then hydrogen, then other non-metal atoms in alphabetical order, Br, Cl, F, I, N, O, P, S, and Si. Other elements are listed in the M column. Compounds without carbon are found at the end of the index. Compounds with the same formula are sorted alphabetically by name under that formula.|
|Alphabetical Index||Compounds are listed alphabetically by name of parent compound, followed by derivatives. Nomenclature closely follows older Chemical Abstracts (pre-9th CI) standards, but is not exactly equivalent. Sadtler assigns the parent name on the basis of a predefined priority of functionality, with substituents and/or derivatives specified alphabetically after the parent name. Ignore numbers, Greek letters, and isomerism designators when searching the alphabetical sequence. In addition to systematized names, many cross-references to frequently used trivial names can also be found. (See the index's introduction for further examples and explanation.)|
|Chemical Class Index||Various functional groups are assigned a numeric code, found in the chart in the front of the index. Compounds are listed in the index by the three lowest codes, found in the FUNCTIONALITY columns. Complex compounds are given special designations (e.g. Y5, Steroids) and are found at the end of the index. See the introduction for a more thorough explanation of this index.|
|Molecular Weight Index (Proton NMR)||Compounds are listed by increasing molecular weight, then alphabetically by name. If you know only the mol.wt. of an unknown, use this index to find a matching spectrum. This index contains only compounds that appeared in the Proton NMR set after 1981.|
|Peak Indexes||Consult their introductions for instructions on how to use them. Manually coding the peaks of an unknown spectrum and matching them to the index is a tedious process.
The IR "Spec Finder" indexes allow you to locate IR Prism or Grating spectra (up to 1984) based on absorption peaks. The Carbon-13 set also has its own peak indexes. The UV Locator indexes are similar, but the library only has the pre-1972 and 1981-96 parts.
Example: You want to find the proton NMR spectrum of Benzophenone, 5-chloro-2-(methylamino)- . If you know that its molecular formula is C14H12ClNO, look up that formula in the formula indexes, and match the name. (This compound is in the Supplementary Index.) The NMR column shows that the spectrum is number 38148 in the NMR set . Note the other spectra types also available for this compound.
The spectrum page itself includes the structural formula, with solvent, sample purity, source, and equipment information. The NMR, 13C and UV spectra also give assigned peaks, and the UV spectra usually give the molar absorption coefficient (am).
Starting during World War II and continuing until around 2000, the Thermodynamics Research Center published looseleaf compilations of reference spectra of hydrocarbons and related carbon compounds, first under the aegis of the American Petroleum Institute Research Project 44 (API-44) and later under the TRC name. These spectra have never been digitized. These spectra are dated and from lower resolution instruments. Our library's collection is incomplete.
There are several sets shelved in the Spectra section:
|C||Ultraviolet||API/TRC||1-1674 with indexes (1946-84)|
|C||Ultraviolet||TRC||1-1771 with indexes (1985-99)|
|D||Raman||API/TRC||1-935 with indexes (1948-83)|
|D||Raman||TRC||1-1303 with indexes (1986-99)|
|F||NMR (100 MHz)||API||1-385, 418-665|
|F||NMR (100 MHz)||API||1C-124C|
|F||NMR (40,60 MHz)||TRC||493-931|
|F||NMR (100 MHz)||TRC||1C-584C|
|F||NMR (300 MHz)||TRC||1X-58X|
All spectra through mid-1973 are indexed by compound name and molecular formula in the Comprehensive index of API 44-TRC selected data on thermodynamics and spectroscopy (1974), shelved with the spectra volumes. Use this volume to find spectra in the Infrared (B), Mass (E), and NMR (F) collections. (Code "A" indicates thermodynamic data published separately and later superseded, so ignore those entries.) There is no indexing available for spectra published after 1973, but the library does not have many after that date.
The index entry provides the chemical name, molecular formula, and a references to the API or TRC sets, the spectra type code (B,C,D,E,F), and the spectrum sheet number.
Example: You want to find an IR spectrum of Ethylidenecyclohexane. If you know that its molecular formula is C8H14, look up that formula in the formula index, and match the name. The entry indicates:
which means that the IR (code B) spectrum can be found in the API infrared set, sheet numbers 1962 and 2060.
The UV and Raman collections are newer revised sets (through 1999) and have their own indexes in the back of each set.
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