In the following we present the challenge data for the GC/EI-MS category. This data can be used both in Category 3 (molecular formula) and 4 (molecular structure), unless noted otherwise. You can download the full set of raw data and peak lists.

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The first two challenges were measured on an Agilent 6890N with MSD 5973 detector. Selected alkane and PAH standards are present in the raw files to allow calculation of retention indices. Challenge1 elutes at 19.16 minutes, while Challenge2 elutes at 25.37 minutes.

Raw data

netCDF

Peak lists - Challenge 1

MSP CSV TXT

Peak lists - Challenge 2

MSP CSV TXT

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Challenges 3 to 16 were measured on an Agilent 6890N with MSD 5973 detector. Approximate log Kow ranges are provided from HPLC C18 column separation prior to GC-MS analysis via a correlation with several standards using EPI Suite(TM). Please note: ranges are given without any error margin (only rounding). At this stage, only peak lists are available for these challenges.

Peak lists - Challenge 3. log Kow range = 1.2-1.7

MSP CSV

Peak lists - Challenge 4. log Kow range = 1.2-1.7

MSP CSV

Peak lists - Challenge 5. log Kow range = 4.0-4.5

MSP CSV

Peak lists - Challenge 6. log Kow range = 4.3-4.9

MSP CSV

Peak lists - Challenge 7. log Kow range = 1.6-2.2

MSP CSV

Peak lists - Challenge 8. log Kow range = 4.3-4.9

MSP CSV

Peak lists - Challenge 9. log Kow range = 3.1-3.8

MSP CSV

Peak lists - Challenge 10. log Kow range = 3.1-3.8

MSP CSV

Peak lists - Challenge 11. log Kow range = 2.0-2.8

MSP CSV

Peak lists - Challenge 12. log Kow range = 4.3-4.9

MSP CSV

Peak lists - Challenge 13. log Kow range = 3.1-3.8

MSP CSV

Peak lists - Challenge 14. log Kow range = 3.1-3.8

MSP CSV

Peak lists - Challenge 15. log Kow range = 4.3-4.9

MSP CSV

Peak lists - Challenge 16. log Kow range = <1.3

MSP CSV