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Data Set

Summary

The raw instrumental data used in the manuscript entitled "Comparative Evaluation of Preprocessing Freeware on Chromatography/Mass Spectrometry Data for Signature Discovery" by Jamie Coble and Carlos Fraga is freely provided for further study.

LC/MS Data

The LC/MS data was originally collected and discussed in Analytical Chemistry, vol. 82, 2010, p. 4165. The experimental details are provided in that manuscript. The provided data are the Thermo Fisher Scientific *.RAW files generated by the Xcalibur software for 40 dichlor samples and 8 method blanks. The files should be accessible using Xcalibur ver 2.0.7 or later versions. The files for the dichlor samples begin with a letter (A — J) and correspond to the sample labels originally reported in Analytical Chemistry, vol. 82, 2010, p. 4165 (see Table 3). The method blanks have file names starting with "BLK".

GC/MS Data

The GC/MS data was originally collected and discussed in Analytical Chemistry, vol. 83, 2011, p. 9564. The experimental details are provided in that manuscript. The data provided are the Agilent *.D folders which include the raw data (as Data.MS) and some meta-data files generated by the Chemstation software for 14 dichlor samples and 10 method blanks. The files should be accessible using Chemstation ver E.02.01 or later versions. The files for the dichlor samples begin with a letter (A, B, C, F, or G) and correspond to the sample labels originally used in Analytical Chemistry, vol. 83, 2011, p. 9564 (see Table 2). The method blanks have file names starting with "methblk".

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Signatures Science and Technology

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