Spectroscopy Unknown Data Sets

This is a set of spectroscopic data for the identification of unknown compounds. It was prepared for Chemistry 465, Advanced Spectroscopy, at Widener University by S.E. Van Bramer. Use of this data will require several helper applications. Experimental Details are given below.

Data

Spectroscopy Unknowns. Solve Using Mass Spectrum, NMR and elemental data./H3>

Unknown # Elem
Comp MS
Data
(*.jdx) MS
Data
(table) ¹H NMR FID ¹³C NMR FID Comments

10 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

13 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

14 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

15 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

16 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

17 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

18 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

19 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

20 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

25 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

29 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

30 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

31 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

34 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

35 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

36 data data data data data Solve Using Mass Spectrum, NMR and elemental data.

Unknown #	Elem Comp	MS Data (*.jdx)	MS Data (table)	¹H NMR FID	¹³C NMR FID	Comments
10	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
13	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
14	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
15	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
16	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
17	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
18	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
19	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
20	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
25	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
29	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
30	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
31	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
34	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
35	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.
36	data	data	data	data	data	Solve Using Mass Spectrum, NMR and elemental data.

Experimental Details

Elemental Composition

The elemental composition for each sample was calculated from the molecular formula of the sample.

Mass Spectrometry

Mass spectra were aquired on the Widener University Finnigan 4000 quadrupole mass spectrometer with 70 eV electron ionization. Samples were introduced through the GC, Injector 250 ^oC, Oven 200 ^oC, Transfer line 250 ^oC. Methylene Chloride was used to rinse the syringe between samples (methylene chloride signal is observed in some of the data).

Mass Spectra were saved as peak tables and formated as jcamp (*.jdx) files that may be viewed using a JCAMP viewer.

NMR

NMR were aquired using the Widener University QE 300+ FT-NMR. Unless noted all spectra were aquired using CDCl₃ with 0.2% TMS for the solvent. FID's were downloaded from the spectrometer and converted into NUTS format. The FID's may be processed using NUTS from Acorn NMR. A demo version is available for processing (but not printing or saving) data.

This page is maintained by
Scott Van Bramer
Department of Chemistry
Widener University
Chester, PA 19013

Please send any comments, corrections, or suggestions to svanbram@science.widener.edu.

This page has been accessed times since 1/5 /96 .
Last Updated Tuesday, March 12, 2002 9:39:59 AM