Mass Spectrometry Pal  (MSPal  v.1.0)
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MSPal is a program for the storage, maintenance and analysis of both low- and high resolution MS spectra. This embedded SQLite application has powerful search- and filter capabilities and offers a nifty routine to compare MS spectra of structurally related compounds, thereby facilitating both the structure elucidation, and profiling of groups of compounds as is demonstrated with the illegal drugs of the amphetamine- and opiate- series. MS spectra can be tailored and saved to editable bitmaps, suitable for publication in papers or on posters. Likewise, numerical data of spectra can be imported from www databases or exported to contribute to those sites. The database harbours tables of well known charged and neutral fragments, which are constantly consulted in the analysis of spectra. MSPal also features utilities like a fragment finder, exact masses calculator and a possible metastable ion predictor.

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The program IRPal is a powerful tool for the interpretation of IR-spectra of organic compounds. It not only gives the user one or more functional groups that feature absorption band(s) for a selected wavenumber, but relates that information to the possible existence of other bands in the spectrum that could confirm these assignments. Thus, if we assign a peak at 1700 cm^-1 to a carbonyl stretch of an aromatic aldehyde the program prompts the user to check the presence of aldehyde C-H at 2720 and 2820 cm^-1 and a number of typical aromatic C-H out of plane bands. Apart from this, one can rule out classes of compounds by making them invisible to the user. If a sample is known not to contain nitrogen, one can hide all amine, amide, nitrile, etc. data thereby facilitating structure elucidation. Assignments can be logged and annotated and imported into other applications. The program also features graphical representation of the data given in the tables.

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