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  - **7T FT-ICR MS Data (ver2)**: High-resolution mass spectrometry data from a 7 Tesla instrument
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  - 8 Excel files with assigned formulas
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- - Chemical family classification tables
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  - **21T FT-ICR MS Data (ver3)**: Ultra-high resolution data from a 21 Tesla instrument
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  - 6 Excel files with assigned formulas
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  - Different pulse sequences (aFTk, aFTsk, dmFTk)
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  - CSV format with m/z and intensity data
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- ## Data Format
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- ### Excel Files (.xlsx)
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- Training and testing files contain:
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- - m/z values (mass-to-charge ratios)
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- - Assigned molecular formulas (C, H, O, N, S counts)
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- - Additional metadata depending on the sample
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- ### CSV Files
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- - **Peaklists**: m/z, intensity, and spectral information
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- - **Synthetic data**: Formula combinations with element counts and mass values
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- - **Families tables**: Chemical family classifications
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  ---
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- ## Statistics
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-
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- - **Total files**: ~82 files (17 Excel, 65 CSV)
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- - **Total size**: ~73 MB
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- - **Training samples**:
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- - 8 files (7T data)
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- - 6 files (21T data)
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- - 51 synthetic files
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- - **Testing samples**: 3 independent DOM samples
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- - **Peaklists**: 9 detailed acquisition files
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- ---
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  ## Citation
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  This dataset supports research on automated formula assignment in DOM analysis using machine learning. A manuscript describing the methodology is currently under review.
 
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  - **7T FT-ICR MS Data (ver2)**: High-resolution mass spectrometry data from a 7 Tesla instrument
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  - 8 Excel files with assigned formulas
 
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  - **21T FT-ICR MS Data (ver3)**: Ultra-high resolution data from a 21 Tesla instrument
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  - 6 Excel files with assigned formulas
 
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  - Different pulse sequences (aFTk, aFTsk, dmFTk)
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  - CSV format with m/z and intensity data
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  ## Citation
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  This dataset supports research on automated formula assignment in DOM analysis using machine learning. A manuscript describing the methodology is currently under review.