Chemistry—Spectra Sources

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Aldrich/ACD Library of FT-NMR Spectra Pro (CD-ROM)

This is the electronic version of the Aldrich Library of 13C & 1H FT NMR Spectra. This resource gives access to high-resolution 300 MHz H-1 NMR and 75 MHz C-13 NMR spectra of over 11,800 organic compounds. It allows the user to search spectra according to chemical name, molecular formula, CAS number, Aldrich catalog number and book reference. This version offers the advantages of text searching by molecular weight, location of peaks/NMR chemical shifts, boiling point, melting point, flash point, refractive index, density, chemical category, and solvent. It allows the user to graphically search by spectra, subspectra, and structure using the ChemSketch program. In addition, it allows the user to print spectra, structures, and technical data.

Aldrich SpecID Plus (CD-ROM)—Condensed Phase and Vapor Phase

This is the electronic version of the Aldrich Library of FT-IR Spectra. SpecID consists of 2 CD-ROMs. The first disc is a database of the IR spectra of over 10,600 unique compounds in the condensed phase (volumes 1-2 of the print version). The other disc is a database of the IR spectra of over 6,600 unique compounds in the vapor stage (volume 3 of the print version). Users can only search graphically by spectra.

Sadtler Spectroscopy Suite (CD-ROM)

Consists of four programs (you will usually want to start with IR SearchMaster or ChemWindow):

ChemWindow—Primarily a chemistry and spectral publishing program. You can publish 2-D and 3-D chemical structures, spectral data, chromatograms, and peak tables. After a structure is drawn, ChemWindow can be used for MS interpretation, IR correlations, and C-13 and H-1 NMR predictions. Can also draw laboratory setups and engineering processes. Items can be annotated and labeled.

IR Mentor—An analysis program that is a database of spectral information used to assist in the interpretation of infrared spectra, particularly in the condensed phase. Access over 700 interpretive frequencies of more than 200 functional groups from alkanes to azides. Can be used to correlate functional groups to IR peaks in unknown spectra.

IR SearchMaster—Enables you to search databases of IR spectral data, not only by individual spectra, but also by peaks, bands, chemical names, chemical structure (using ChemWindow), and physical properties. Can be used with IR Mentor to correlate peaks.

SymApps—A 3-D visualization program. Can be used to convert 2-D structures to 3-D.

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IR (Infrared)

Note: For the Sadtler Total Spectra Indexes (the Green Binders), read from the "Grating" column.

Other IR Resources

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MS (Mass Spectrometry)

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NMR (Nuclear Magnetic Resonance)

Note: For the Sadtler Total Spectra Indexes (the Green Binders), read from the "NMR" column.

Source	If you know…	Use…
Sadtler Standard Spectra: NMR Spectra Fen. Ref. QC 453 .S315 (23 vols)	Chemical name	Standard Total Spectra Alphabetical Index Fen. Ref. QC 453 .S19 (4 vols)
	Functional groups	Standard Total Spectra: Chemical Classes Index Fen. Ref. QC 453 .S191 (2 vols)
	Molecular formula	Standard Total Spectra: Molecular Formula Index Fen. Ref. QC 453 .S192 (2 vols)
Also…	Chemical name, molecular formula, functional groups, or Sadtler number	Sadtler Standard Spectra: NMR Spectra Index Fen. Ref. QC 453 .S315 Index (2 vols)
	Chemical shift	NMR Chemical Shift Index Fen. Ref. QC 453 .S3151 (3 vols)

Other NMR Resources

Source	Arranged by…	Indexes…
Aldrich Library of 13C & 1H FT NMR Spectra (3 vols) JCL Perm. Res. QD 96 .F68 P67 1993	Chemical class / Functional group	Chemical name, molecular formula, or CAS number
Aldrich Library of NMR Spectra (2 vols) JCL Perm. Res. QD 96 .N8 P68 1983	Chemical class / Functional group	Chemical name, molecular formula, or CAS number
Sadtler Guide to NMR Spectra Fen. Ref. QC 490 .S5 S3	Chemical class / Functional group	Chemical Name, chemical shift, and coupling constants
Sadtler Handbook of Proton NMR Spectra Fen. Ref. QC 762 .S3 1978 (2 vols)	Chemical class / Functional group	Chemical name and chemical shift in a separate index: Fen. Ref. QC 762 .S3 1978 Index

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UV (Ultraviolet)

Note: For the Sadtler Total Spectra Indexes (the Green Binders), read from the "UV" column.

Source	If you know…	Use…
Stadtler Standard Spectra: Ultraviolet Spectra Fen. Ref. QC 459 .S34 (20 vols)	Chemical name	Standard Total Spectra Alphabetical Index Fen. Ref. QC 453 .S19 (4 vols)
	Functional groups	Standard Total Spectra: Chemical Classes Index Fen. Ref. QC 453 .S191 (2 vols)
	Molecular formula	Standard Total Spectra: Molecular Formula Index Fen. Ref. QC 453 .S192 (2 vols)
	Sadtler UV number	UV Numerical Index Fen. Ref. QC 459 .S34 Index
	Location of absorption peaks	UV Locator Fen. Ref. QC 459 .S34 Locator
Source	Arranged by…	Indexes…
UV-VIS Atlas of Organic Compounds Fen Folio QC 462.85 .P47 1992 (2 vols)	Chemical class or function	Chemical name, molecular formula, and R-number

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