NMR

To calculate AB systems, click here
To calculate ABX systems, click here
For ¹H NMR solvent peaks, click here. For ¹³C NMR solvent peaks, click here.

• The Basics of NMR. An online NMR primer
• Principles and Applications. Online lectures from Imperial College
• Organic Chemistry Online - Basic Proton and C-13 NMR. Online primer
• Periodic Table. NMR data of the elements
• Physical data of NMR solvents. NMR data for the common NMR solvents. Includes copies of NMRs of the solvents
• NMR Wizard. Input a chemical shift and the program suggests a functional group (1H and 13C). There are also chemical shift tables for 1H, 13C, 15N, 17O, 19F and 31P and coupling constants for 1H
• The FTNMR Free Induction Decay Archive. An archive of FIDs

Mass spec

The Goodman group in Cambridge have written a couple of useful calculators for mass spec:

Click here for a molecular weight calculator. This allows you to calculate the HRMS and isotope pattern, the molecular weight and the percentage of elements by simply inputting the formula.
Click here for a calculator which does the opposite and allows you to find a molecular formula for an HRMS value. Allows you to search for C, H, N and O only or all elements, and includes a chemical check.

• Basic Mass Spectroscopy. An online primer
• Exact Mass Calculation. Gives the exact mass of the elements
• History of Mass Spectrometry
• Exact Masses of the Elements and Isotopic Abundances
• Fragmentation of common functional groups
• Table of common Ions and fragments
• SIS exact mass calculator. Calculates exact masses and relative intensities
• SIS mass spectrum generator
• SIS isotope distribution calculator

• Organic Compound Identification Using Infrared Spectroscopy. Online theory
• Characteristic IR Band Positions. A table of IR frequencies
• IR Wizard. Enter a wave number and it suggests a functional group
• NIST chemistry webbook. Searchable database of IR spectra
• FDM FTIR database

• Visible and Ultraviolet Spectroscopy. Online primer
• UV-VIS spectra of dyes and indicators