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Analysis stepParameter IDParameter descriptionUser provided inputParameter rangeRecommended values for QToF instrumentsRecommended values for Orbitrap Exactive instrumentsRecommended values for Orbitrap Fusion instruments
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Global parameters (required)PARAM0001Generate a new isotopic profile database (IPDB)YES"YES" OR "NO"
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PARAM0002Enumerate the IPDB through substructure patternsNO"YES" OR "NO" (When "YES", fill out parameters in the 'enumerated_chemical_space' tab)
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PARAM0003Generate the IPDB from a source of molecular formulasYES"YES" OR "NO" (When "YES", fill out parameters in the 'formula_source' tab)
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PARAM0004Address of the IPDB (.Rdata)/IPDB.RdataThis file should be created using the IDSL.UFA modules
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PARAM0005Annotate the molecular formulas on individual peaklistsNO"YES" OR "NO" (When "YES", fill out PARAM0015-PARAM0024)
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PARAM0006Aggregate the molecular formulas for the aligned peak tableNO"YES" OR "NO" (When "YES", fill out PARAM0025-PARAM0029)
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PARAM0007Optimize the score function coefficientsNO"YES" OR "NO" (When "YES", fill out parameters in the 'score_function_optimization' tab)
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PARAM0008Visualize isotopic profilesNO"YES" OR "NO" (When "YES", fill out parameters in the 'profile_visualization' tab)
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PARAM0009Number of parallel threads20≥ 1 (integer)
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This row will be removed in the next versionPARAM0014Output location (MS1 processed data)0Address to save the IDSL.UFA results
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0.0020.001
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