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MassErrorCalculator

This workflow allows you to create an annotation table filtered by mass error(ppm), leaving only annotations with high mass accuracy. At least 4 variables are needed in a specific header format: "Compound Name"for the molecule's name, "Adduct" for the adduct type, "Experimental mz" for thedetected m/z, and "Molecular Formula" for the elemental composition. The"Theroetical mass" value is calculated using the Adduct and Molecular Formulamasses.Right now, this workflow only supports adduct types of proton, water loss,sodium, potasium and ammonium, and must be written in the SIRIUS adductformatThese include: [M - H2O + H]+[M + H]+[M + H3N + H]+[M + Na]+[M + K]+[M - 2H2O + H]+[M - 3H2O + H]+[M + ACN + H]+[2M + H]+[2M + Na]+[2M + H3N + H]+[M + 2H]+[M - H + 2Na]+ CSV ReaderCANOPUS + Compound IDAdds "AdductMass" variableppmfilterMolecularmassCalculatorppm calculatorTheoretical mass calculationAdduct FilterOdd (Up)Regular (Down)Adds "AdductMass" variableAdduct Filter2M (Up)2 Adduct (Down)Theoretical mass calculationAdduct FilterM-H+Adduct (Up)2 Adduct (Down)Theoretical mass calculationTheoretical mass calculationppm calculatorppm calculatorppm calculatorppmfilterppmfilterppmfilterNode 58Node 59Node 60CSV Writer CSV Reader Column Expressions Row Filter Mass Calculator Math Formula Math Formula Nominal ValueRow Splitter Column Expressions Nominal ValueRow Splitter Math Formula Nominal ValueRow Splitter Math Formula Math Formula Math Formula Math Formula Math Formula Row Filter Row Filter Row Filter Concatenate Concatenate Concatenate CSV Writer This workflow allows you to create an annotation table filtered by mass error(ppm), leaving only annotations with high mass accuracy. At least 4 variables are needed in a specific header format: "Compound Name"for the molecule's name, "Adduct" for the adduct type, "Experimental mz" for thedetected m/z, and "Molecular Formula" for the elemental composition. The"Theroetical mass" value is calculated using the Adduct and Molecular Formulamasses.Right now, this workflow only supports adduct types of proton, water loss,sodium, potasium and ammonium, and must be written in the SIRIUS adductformatThese include: [M - H2O + H]+[M + H]+[M + H3N + H]+[M + Na]+[M + K]+[M - 2H2O + H]+[M - 3H2O + H]+[M + ACN + H]+[2M + H]+[2M + Na]+[2M + H3N + H]+[M + 2H]+[M - H + 2Na]+ CSV ReaderCANOPUS + Compound IDAdds "AdductMass" variableppmfilterMolecularmassCalculatorppm calculatorTheoretical mass calculationAdduct FilterOdd (Up)Regular (Down)Adds "AdductMass" variableAdduct Filter2M (Up)2 Adduct (Down)Theoretical mass calculationAdduct FilterM-H+Adduct (Up)2 Adduct (Down)Theoretical mass calculationTheoretical mass calculationppm calculatorppm calculatorppm calculatorppmfilterppmfilterppmfilterNode 58Node 59Node 60CSV Writer CSV Reader Column Expressions Row Filter Mass Calculator Math Formula Math Formula Nominal ValueRow Splitter Column Expressions Nominal ValueRow Splitter Math Formula Nominal ValueRow Splitter Math Formula Math Formula Math Formula Math Formula Math Formula Row Filter Row Filter Row Filter Concatenate Concatenate Concatenate CSV Writer

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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Created by: romme
Created at: 2022-09-23
On NodePit since: 2023-02-26
Last update: 2024-04-27
Created with KNIME version: v4.7.0

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