Assignment parameters — assignmentParameters • assignments

Return the default molecular formula assignment parameters for a given analytical technique.

Usage

assignmentParameters(technique = availableTechniques())

Arguments

technique: technique to use for assignment

Value

An object of S4 class AssignmentParameters

Examples

assignmentParameters('FIE-HRMS')
#> 
#> Assignment Parameters: 
#> 
#> 	 Technique:		 FIE-HRMS 
#> 	 Max M:			 800 
#> 	 MF rank threshold:	 3 
#> 	 PPM threshold:		 4 
#> 	 Relationship limit:	 0.001 
#> 	 RT limit:		  
#> 	 Correlations:
#> 		method: spearman
#>  		pAdjustMethod: bonferroni
#>  		corPvalue: 0.05
#>  		minCoef: 0.7
#>  		maxCor: Inf
#> 
#> 	 Adducts: 
#> 	 n: [M-H]1-, [M+Cl]1-, [M+Cl37]1-, [M+K-2H]1-, [M-2H]2-, [2M-H]1-
#> 	 p: [M+H]1+, [M+K]1+, [M+Na]1+, [M+K41]1+, [M+2H]2+, [2M+H]1+ 
#> 	 Isotopes: 13C, 18O 
#> 	 Transformations: M - [O] + [NH2], M - [OH] + [NH2], M + [H2], M - [H2] + [O], M - [H] + [CH3], M - [H] + [NH2], M - [H] + [OH], M + [H2O], M - [H3] + [H2O], M - [H] + [CHO2], M - [H] + [SO3], M - [H] + [PO3H2]