Ignore
All
ByName
merging of all streams and preparation for output
exclude unnecessary columns
exclude unnecessary columns
plate_position_id
ParseComplex
plate_position_id
Warn
experiment_id_Matched
extract well from plate_position_id
generate product_type, product_id and add "n/a" to chem_id
product_id = [product_id]+"_"+[well]+"_pp_"+[Tile_SequenceNum]
chem_id = "n/a"...
experiment_id
ParseComplex
experiment_id
Warn
experiment_id_Matched
extract experiment_id without eln for product_id
extract experiment_id without eln for product_id
UniqueValue
generate automated numbering for multiple products in one well
experiment_id - Ascending
well - Ascending
mw - Ascending
experiment_id - Ascending
well - Ascending
mw - Ascending
output: potential products
\data_package\potential_products\pot_products_output.tsv
CRLF
\t
Never
True
28591
True
generate surf file output
pot_products_output.tsv
pot product generator
potential products with carbon and hydrogen addition
stmat_chemform
ParseComplex
stmat_chemform
Warn
LCMS_Sample_ID_Matched
Separate H
ParseComplex
Separate H
Warn
Test_Matched
[potproduct_name] = "ay_pp_2_1" OR
[potproduct_name] = "ay_pp_2_2" OR
[potproduct_name] = "ay_pp_2_3" OR
[potproduct_name] = "ay_pp_5_1" OR
[potproduct_name] = "ay_pp_5_2" OR
[potproduct_name] = "ay_pp_5_3" OR
[potproduct_name] = "ay_pp_6_1" OR
[potproduct_name] = "ay_pp_6_2" OR
[potproduct_name] = "ay_pp_6_3" OR
[potproduct_name] = "ay_pp_7_1" OR
[potproduct_name] = "ay_pp_7_2" OR
[potproduct_name] = "ay_pp_7_3" OR
[potproduct_name] = "ay_pp_8_1" OR
[potproduct_name] = "ay_pp_8_2" OR
[potproduct_name] = "ay_pp_8_3" OR
[potproduct_name] = "ay_pp_12_1" OR
[potproduct_name] = "ay_pp_12_2" OR
[potproduct_name] = "ay_pp_12_3" OR
[potproduct_name] = "ay_pp_15_1" OR
[potproduct_name] = "ay_pp_15_2" OR
[potproduct_name] = "ay_pp_15_3" OR
[potproduct_name] = "ay_pp_28_1" OR
[potproduct_name] = "ay_pp_28_2" OR
[potproduct_name] = "ay_pp_28_3" OR
[potproduct_name] = "ay_pp_29_1" OR
[potproduct_name] = "ay_pp_29_2" OR
[potproduct_name] = "ay_pp_29_3" OR
[potproduct_name] = "ay_pp_31_1" OR
[potproduct_name] = "ay_pp_31_2" OR
[potproduct_name] = "ay_pp_31_3" OR
[potproduct_name] = "ay_pp_32_1" OR
[potproduct_name] = "ay_pp_32_2" OR
[potproduct_name] = "ay_pp_32_3" OR
[potproduct_name] = "ay_pp_33_1" OR
[potproduct_name] = "ay_pp_33_2" OR
[potproduct_name] = "ay_pp_33_3" OR
[potproduct_name] = "ay_pp_35_1" OR
[potproduct_name] = "ay_pp_35_2" OR
[potproduct_name] = "ay_pp_35_3" OR
[potproduct_name] = "ay_pp_37_1" OR
[potproduct_name] = "ay_pp_37_2" OR
[potproduct_name] = "ay_pp_37_3" OR
[potproduct_name] = "ay_pp_46_1" OR
[potproduct_name] = "ay_pp_46_2" OR
[potproduct_name] = "ay_pp_46_3" OR
[potproduct_name] = "ay_pp_42_1" OR
[potproduct_name] = "ay_pp_42_2" OR
[potproduct_name] = "ay_pp_42_3" OR
[potproduct_name] = "ay_pp_44_1" OR
[potproduct_name] = "ay_pp_44_2" OR
[potproduct_name] = "ay_pp_44_3" OR
[potproduct_name] = "ay_pp_51_1" OR
[potproduct_name] = "ay_pp_51_2" OR
[potproduct_name] = "ay_pp_51_3" OR
[potproduct_name] = "ay_pp_52_1" OR
[potproduct_name] = "ay_pp_52_2" OR
[potproduct_name] = "ay_pp_52_3" OR
[potproduct_name] = "ay_pp_71_1" OR
[potproduct_name] = "ay_pp_71_2" OR
[potproduct_name] = "ay_pp_71_3" OR
[potproduct_name] = "ay_pp_72_1" OR
[potproduct_name] = "ay_pp_72_2" OR
[potproduct_name] = "ay_pp_72_3"
Custom
filter for products with C and H addition
[potproduct_name] = "ay_pp_2_1" OR
[potproduct_name] = "ay_pp_2_2" OR
[potprod...
calculate mw and mim of potential products, add nominal mass
mw = IF [potproduct_name] = "ay_pp_2_1" THEN [stmat_mw]+(6*1.00794)+(4*12.011)
...
Separate C
ParseComplex
Separate C
Warn
Test_Matched
Output_H
ParseComplex
Output_H
Warn
LCMS_Sample_ID_Matched
H = IF [potproduct_name] = "ay_pp_2_1" && IsNull([H]) THEN "H6"
ELSEIF [potpro...
C = IF [potproduct_name] = "ay_pp_2_1" && IsNull([C]) THEN "C4"
ELSEIF [potpro...
potential products with oxygen, carbon and hydrogen addition
Output_O
ParseComplex
Output_O
Warn
LCMS_Sample_ID_Matched
Separate H
ParseComplex
Separate H
Warn
Test_Matched
stmat_chemform
ParseComplex
stmat_chemform
Warn
LCMS_Sample_ID_Matched
Separate O
ParseComplex
Separate O
Warn
Test_Matched
O = IF [potproduct_name] = "ay_pp_1_1" && IsNull([O]) THEN "O"
ELSEIF [potprod...
Simple
IsNotNull
Separate O
True
fixed
2021-05-31 11:30:44
0
2021-05-31 11:30:44
2021-05-31 11:30:44
!IsNull([Separate O])
stmat_chemform
Last
Before_O
StMat_ChemForm
ParseSimple
After_O
Warn
Test_Matched
Output_O = IF [potproduct_name] = "ay_pp_1_1" THEN [Before_O]+"O"+[After_O]
ELS...
Warning
All
ByName
[potproduct_name] = "ay_pp_1_1" OR
[potproduct_name] = "ay_pp_1_2" OR
[potproduct_name] = "ay_pp_1_3" OR
[potproduct_name] = "ay_pp_3_1" OR
[potproduct_name] = "ay_pp_3_2" OR
[potproduct_name] = "ay_pp_3_3" OR
[potproduct_name] = "ay_pp_13_1" OR
[potproduct_name] = "ay_pp_13_2" OR
[potproduct_name] = "ay_pp_13_3" OR
[potproduct_name] = "ay_pp_14_1" OR
[potproduct_name] = "ay_pp_14_2" OR
[potproduct_name] = "ay_pp_14_3" OR
[potproduct_name] = "ay_pp_20_1" OR
[potproduct_name] = "ay_pp_20_2" OR
[potproduct_name] = "ay_pp_20_3" OR
[potproduct_name] = "ay_pp_21_1" OR
[potproduct_name] = "ay_pp_21_2" OR
[potproduct_name] = "ay_pp_21_3" OR
[potproduct_name] = "ay_pp_22_1" OR
[potproduct_name] = "ay_pp_22_2" OR
[potproduct_name] = "ay_pp_22_3" OR
[potproduct_name] = "ay_pp_24_1" OR
[potproduct_name] = "ay_pp_24_2" OR
[potproduct_name] = "ay_pp_24_3" OR
[potproduct_name] = "ay_pp_27_1" OR
[potproduct_name] = "ay_pp_27_2" OR
[potproduct_name] = "ay_pp_27_3" OR
[potproduct_name] = "ay_pp_36_1" OR
[potproduct_name] = "ay_pp_36_2" OR
[potproduct_name] = "ay_pp_36_3" OR
[potproduct_name] = "ay_pp_38_1" OR
[potproduct_name] = "ay_pp_38_2" OR
[potproduct_name] = "ay_pp_38_3" OR
[potproduct_name] = "ay_pp_40_1" OR
[potproduct_name] = "ay_pp_40_2" OR
[potproduct_name] = "ay_pp_40_3" OR
[potproduct_name] = "ay_pp_45_1" OR
[potproduct_name] = "ay_pp_45_2" OR
[potproduct_name] = "ay_pp_45_3" OR
[potproduct_name] = "ay_pp_43_1" OR
[potproduct_name] = "ay_pp_43_2" OR
[potproduct_name] = "ay_pp_43_3" OR
[potproduct_name] = "ay_pp_50_1" OR
[potproduct_name] = "ay_pp_50_2" OR
[potproduct_name] = "ay_pp_50_3" OR
[potproduct_name] = "ay_pp_53_1" OR
[potproduct_name] = "ay_pp_53_2" OR
[potproduct_name] = "ay_pp_53_3" OR
[potproduct_name] = "ay_pp_69_1" OR
[potproduct_name] = "ay_pp_69_2" OR
[potproduct_name] = "ay_pp_69_3"
Custom
filter for products with C, H and O addition
[potproduct_name] = "ay_pp_1_1" OR
[potproduct_name] = "ay_pp_1_2" OR
[potprod...
calculate mw and mim of potential products, add nominal mass
mw = IF [potproduct_name] = "ay_pp_1_1" THEN [stmat_mw]+(6*1.00794)+(4*12.011)+(...
Separate C
ParseComplex
Separate C
Warn
Test_Matched
Output_H
ParseComplex
Output_H
Warn
LCMS_Sample_ID_Matched
H = IF [potproduct_name] = "ay_pp_1_1" && IsNull([H]) THEN "H6"
ELSEIF [potpro...
C = IF [potproduct_name] = "ay_pp_1_1" && IsNull([C]) THEN "C4"
ELSEIF [potpro...
potential products with oxygen, nitrogen, carbon and hydrogen addition
Output_N
ParseComplex
Output_N
Warn
LCMS_Sample_ID_Matched
Separate H
ParseComplex
Separate H
Warn
Test_Matched
stmat_chemform
ParseComplex
stmat_chemform
Warn
LCMS_Sample_ID_Matched
Separate O
ParseComplex
Separate O
Warn
Test_Matched
O = IF [potproduct_name] = "ay_pp_4_1" && IsNull([O]) THEN "O"
ELSEIF [potprod...
Simple
IsNotNull
Separate O
True
fixed
2021-05-31 11:30:44
0
2021-05-31 11:30:44
2021-05-31 11:30:44
!IsNull([Separate O])
stmat_chemform
Last
Before_O
StMat_ChemForm
ParseSimple
After_O
Warn
Test_Matched
Output_O = IF [potproduct_name] = "ay_pp_4_1" THEN [Before_O]+"O"+[After_O]
ELS...
Warning
All
ByName
[potproduct_name] = "ay_pp_4_1" OR
[potproduct_name] = "ay_pp_4_2" OR
[potproduct_name] = "ay_pp_4_3" OR
[potproduct_name] = "ay_pp_9_1" OR
[potproduct_name] = "ay_pp_9_2" OR
[potproduct_name] = "ay_pp_9_3" OR
[potproduct_name] = "ay_pp_16_1" OR
[potproduct_name] = "ay_pp_16_2" OR
[potproduct_name] = "ay_pp_16_3" OR
[potproduct_name] = "ay_pp_16_4" OR
[potproduct_name] = "ay_pp_16_5" OR
[potproduct_name] = "ay_pp_16_6" OR
[potproduct_name] = "ay_pp_17_1" OR
[potproduct_name] = "ay_pp_17_2" OR
[potproduct_name] = "ay_pp_17_3" OR
[potproduct_name] = "ay_pp_17_4" OR
[potproduct_name] = "ay_pp_17_5" OR
[potproduct_name] = "ay_pp_17_6" OR
[potproduct_name] = "ay_pp_18_1" OR
[potproduct_name] = "ay_pp_18_2" OR
[potproduct_name] = "ay_pp_18_3" OR
[potproduct_name] = "ay_pp_18_4" OR
[potproduct_name] = "ay_pp_18_5" OR
[potproduct_name] = "ay_pp_18_6" OR
[potproduct_name] = "ay_pp_19_1" OR
[potproduct_name] = "ay_pp_19_2" OR
[potproduct_name] = "ay_pp_19_3" OR
[potproduct_name] = "ay_pp_19_4" OR
[potproduct_name] = "ay_pp_19_5" OR
[potproduct_name] = "ay_pp_19_6" OR
[potproduct_name] = "ay_pp_23_1" OR
[potproduct_name] = "ay_pp_23_2" OR
[potproduct_name] = "ay_pp_23_3" OR
[potproduct_name] = "ay_pp_23_4" OR
[potproduct_name] = "ay_pp_23_5" OR
[potproduct_name] = "ay_pp_23_6" OR
[potproduct_name] = "ay_pp_39_1" OR
[potproduct_name] = "ay_pp_39_2" OR
[potproduct_name] = "ay_pp_39_3" OR
[potproduct_name] = "ay_pp_47_1" OR
[potproduct_name] = "ay_pp_47_2" OR
[potproduct_name] = "ay_pp_47_3" OR
[potproduct_name] = "ay_pp_48_1" OR
[potproduct_name] = "ay_pp_48_2" OR
[potproduct_name] = "ay_pp_48_3" OR
[potproduct_name] = "ay_pp_49_1" OR
[potproduct_name] = "ay_pp_49_2" OR
[potproduct_name] = "ay_pp_49_3" OR
[potproduct_name] = "ay_pp_55_1" OR
[potproduct_name] = "ay_pp_55_2" OR
[potproduct_name] = "ay_pp_55_3" OR
[potproduct_name] = "ay_pp_56_1" OR
[potproduct_name] = "ay_pp_56_2" OR
[potproduct_name] = "ay_pp_56_3" OR
[potproduct_name] = "ay_pp_57_1" OR
[potproduct_name] = "ay_pp_57_2" OR
[potproduct_name] = "ay_pp_57_3" OR
[potproduct_name] = "ay_pp_58_1" OR
[potproduct_name] = "ay_pp_58_2" OR
[potproduct_name] = "ay_pp_58_3" OR
[potproduct_name] = "ay_pp_60_1" OR
[potproduct_name] = "ay_pp_60_2" OR
[potproduct_name] = "ay_pp_60_3" OR
[potproduct_name] = "ay_pp_61_1" OR
[potproduct_name] = "ay_pp_61_2" OR
[potproduct_name] = "ay_pp_61_3" OR
[potproduct_name] = "ay_pp_62_1" OR
[potproduct_name] = "ay_pp_62_2" OR
[potproduct_name] = "ay_pp_62_3" OR
[potproduct_name] = "ay_pp_63_1" OR
[potproduct_name] = "ay_pp_63_2" OR
[potproduct_name] = "ay_pp_63_3" OR
[potproduct_name] = "ay_pp_65_1" OR
[potproduct_name] = "ay_pp_65_2" OR
[potproduct_name] = "ay_pp_65_3" OR
[potproduct_name] = "ay_pp_66_1" OR
[potproduct_name] = "ay_pp_66_2" OR
[potproduct_name] = "ay_pp_66_3" OR
[potproduct_name] = "ay_pp_70_1" OR
[potproduct_name] = "ay_pp_70_2" OR
[potproduct_name] = "ay_pp_70_3" OR
[potproduct_name] = "ay_pp_80_1" OR
[potproduct_name] = "ay_pp_80_2" OR
[potproduct_name] = "ay_pp_80_3" OR
[potproduct_name] = "ay_pp_81_1" OR
[potproduct_name] = "ay_pp_81_2" OR
[potproduct_name] = "ay_pp_81_3" OR
[potproduct_name] = "ay_pp_75_1" OR
[potproduct_name] = "ay_pp_75_2" OR
[potproduct_name] = "ay_pp_75_3" OR
[potproduct_name] = "ay_pp_76_1" OR
[potproduct_name] = "ay_pp_76_2" OR
[potproduct_name] = "ay_pp_76_3" OR
[potproduct_name] = "ay_pp_77_1" OR
[potproduct_name] = "ay_pp_77_2" OR
[potproduct_name] = "ay_pp_77_3" OR
[potproduct_name] = "ay_pp_78_1" OR
[potproduct_name] = "ay_pp_78_2" OR
[potproduct_name] = "ay_pp_78_3"
Custom
filter for products with C, H, N and O addition
[potproduct_name] = "ay_pp_4_1" OR
[potproduct_name] = "ay_pp_4_2" OR
[potprod...
calculate mw and mim of potential products, add nominal mass
mw = IF [potproduct_name] = "ay_pp_4_1" THEN [stmat_mw]+(7*1.00794)+(5*12.011)+(...
Separate C
ParseComplex
Separate C
Warn
Test_Matched
Output_H
ParseComplex
Output_H
Warn
LCMS_Sample_ID_Matched
H = IF [potproduct_name] = "ay_pp_4_1" && IsNull([H]) THEN "H7"
ELSEIF [potpro...
C = IF [potproduct_name] = "ay_pp_4_1" && IsNull([C]) THEN "C5"
ELSEIF [potpro...
Output_O
ParseComplex
Output_O
Warn
LCMS_Sample_ID_Matched
Separate N
ParseComplex
Separate N
Warn
Test_Matched
N = IF [potproduct_name] = "ay_pp_4_1" && IsNull([N]) THEN "N"
ELSEIF [potprod...
Simple
IsNotNull
Separate N
True
fixed
2022-10-28 13:16:42
0
2022-10-28 13:16:42
2022-10-28 13:16:42
!IsNull([Separate N])
stmat_chemform
Last
Before_N
Output_O
ParseSimple
After_N
Warn
Test_Matched
Output_N = IF [potproduct_name] = "ay_pp_4_1" THEN [Before_N]+"N"+[After_N]
ELS...
Warning
All
ByName
potential products with nitrogen, carbon and hydrogen addition
Output_N
ParseComplex
Output_N
Warn
LCMS_Sample_ID_Matched
Separate H
ParseComplex
Separate H
Warn
Test_Matched
[potproduct_name] = "ay_pp_16_7" OR
[potproduct_name] = "ay_pp_16_8" OR
[potproduct_name] = "ay_pp_16_9" OR
[potproduct_name] = "ay_pp_17_7" OR
[potproduct_name] = "ay_pp_17_8" OR
[potproduct_name] = "ay_pp_17_9" OR
[potproduct_name] = "ay_pp_18_7" OR
[potproduct_name] = "ay_pp_18_8" OR
[potproduct_name] = "ay_pp_18_9" OR
[potproduct_name] = "ay_pp_19_7" OR
[potproduct_name] = "ay_pp_19_8" OR
[potproduct_name] = "ay_pp_19_9" OR
[potproduct_name] = "ay_pp_23_7" OR
[potproduct_name] = "ay_pp_23_8" OR
[potproduct_name] = "ay_pp_23_9" OR
[potproduct_name] = "ay_pp_64_1" OR
[potproduct_name] = "ay_pp_64_2" OR
[potproduct_name] = "ay_pp_64_3" OR
[potproduct_name] = "ay_pp_67_1" OR
[potproduct_name] = "ay_pp_67_2" OR
[potproduct_name] = "ay_pp_67_3" OR
[potproduct_name] = "ay_pp_68_1" OR
[potproduct_name] = "ay_pp_68_2" OR
[potproduct_name] = "ay_pp_68_3"
Custom
filter for products with C, H and N addition
[potproduct_name] = "ay_pp_16_7" OR
[potproduct_name] = "ay_pp_16_8" OR
[potpr...
calculate mw and mim of potential products, add nominal mass
mw = IF [potproduct_name] = "ay_pp_16_7" THEN [stmat_mw]+(9*1.00794)+(5*12.011)+...
Separate C
ParseComplex
Separate C
Warn
Test_Matched
Output_H
ParseComplex
Output_H
Warn
LCMS_Sample_ID_Matched
H = IF [potproduct_name] = "ay_pp_16_7" && IsNull([H]) THEN "H9"
ELSEIF [potpr...
C = IF [potproduct_name] = "ay_pp_16_7" && IsNull([C]) THEN "C5"
ELSEIF [potpr...
stmat_chemform
ParseComplex
stmat_chemform
Warn
LCMS_Sample_ID_Matched
Separate N
ParseComplex
Separate N
Warn
Test_Matched
N = IF [potproduct_name] = "ay_pp_16_7" && IsNull([N]) THEN "N"
ELSEIF [potpro...
Simple
IsNotNull
Separate N
True
fixed
2022-10-28 13:16:42
0
2022-10-28 13:16:42
2022-10-28 13:16:42
!IsNull([Separate N])
stmat_chemform
Last
Before_N
stmat_chemform
ParseSimple
After_N
Warn
Test_Matched
Output_N = IF [potproduct_name] = "ay_pp_16_7" THEN [Before_N]+"N"+[After_N]
EL...
Warning
All
ByName
potential products with fluorine, carbon and hydrogen addition
Output_F
ParseComplex
Output_F
Warn
LCMS_Sample_ID_Matched
Separate H
ParseComplex
Separate H
Warn
Test_Matched
[potproduct_name] = "ay_pp_11_1" OR
[potproduct_name] = "ay_pp_11_2" OR
[potproduct_name] = "ay_pp_11_3" OR
[potproduct_name] = "ay_pp_26_1" OR
[potproduct_name] = "ay_pp_26_2" OR
[potproduct_name] = "ay_pp_26_3" OR
[potproduct_name] = "ay_pp_34_1" OR
[potproduct_name] = "ay_pp_34_2" OR
[potproduct_name] = "ay_pp_34_3" OR
[potproduct_name] = "ay_pp_41_1" OR
[potproduct_name] = "ay_pp_41_2" OR
[potproduct_name] = "ay_pp_41_3" OR
[potproduct_name] = "ay_pp_54_1" OR
[potproduct_name] = "ay_pp_54_2" OR
[potproduct_name] = "ay_pp_54_3" OR
[potproduct_name] = "ay_pp_73_1" OR
[potproduct_name] = "ay_pp_73_2" OR
[potproduct_name] = "ay_pp_73_3" OR
[potproduct_name] = "ay_pp_74_1" OR
[potproduct_name] = "ay_pp_74_2" OR
[potproduct_name] = "ay_pp_74_3"
Custom
filter for products with C, H and F addition
[potproduct_name] = "ay_pp_11_1" OR
[potproduct_name] = "ay_pp_11_2" OR
[potpr...
calculate mw and mim of potential products, add nominal mass
mw = IF [potproduct_name] = "ay_pp_11_1" THEN [stmat_mw]+(8*1.00794)+(6*12.011)+...
Separate C
ParseComplex
Separate C
Warn
Test_Matched
Output_H
ParseComplex
Output_H
Warn
LCMS_Sample_ID_Matched
H = IF [potproduct_name] = "ay_pp_11_1" && IsNull([H]) THEN "H8"
ELSEIF [potpr...
C = IF [potproduct_name] = "ay_pp_11_1" && IsNull([C]) THEN "C6"
ELSEIF [potpr...
stmat_chemform
ParseComplex
stmat_chemform
Warn
LCMS_Sample_ID_Matched
Separate Fluorine from StMat_ChemForm
Separate F
ParseComplex
Separate F
Warn
Test_Matched
Separate Fluorine and Number of Fluorine Atoms
F = IF [potproduct_name] = "ay_pp_11_1" && IsNull([F]) THEN "F2"
ELSEIF [potpr...
Simple
IsNotNull
Separate F
True
fixed
2022-02-06 12:43:25
0
2022-02-06 12:43:25
2022-02-06 12:43:25
Differentiate between: Fluorine in StMat_ChemForm or no Fluorine in StMat_ChemForm
!IsNull([Separate F])
Rest
Last
Before F
stmat_chemform
ParseComplex
After_C
Warn
Test_Matched
Output_F = IF [potproduct_name] = "ay_pp_11_1" THEN [CH]+[Before_F]+"F2"+[After_...
Warning
All
ByName
Rest
ParseSimple
After F
Warn
Test_Matched
potential products with sulfur, carbon and hydrogen addition
Output_S
ParseComplex
Output_S
Warn
LCMS_Sample_ID_Matched
Separate H
ParseComplex
Separate H
Warn
Test_Matched
[potproduct_name] = "ay_pp_30_1" OR
[potproduct_name] = "ay_pp_30_2" OR
[potproduct_name] = "ay_pp_30_3" OR
[potproduct_name] = "tt_pp_1" OR
[potproduct_name] = "tt_pp_2" OR
[potproduct_name] = "tt_pp_3"
Custom
filter for products with C, H and S addition
[potproduct_name] = "ay_pp_30_1" OR
[potproduct_name] = "ay_pp_30_2" OR
[potpr...
calculate mw and mim of potential products, add nominal mass
mw = IF [potproduct_name] = "ay_pp_30_1" THEN [stmat_mw]+(8*1.00794)+(5*12.011)+...
Separate C
ParseComplex
Separate C
Warn
Test_Matched
Output_H
ParseComplex
Output_H
Warn
LCMS_Sample_ID_Matched
H = IF [potproduct_name] = "ay_pp_30_1" && IsNull([H]) THEN "H8"
ELSEIF [potpr...
C = IF [potproduct_name] = "ay_pp_30_1" && IsNull([C]) THEN "C5"
ELSEIF [potpr...
stmat_chemform
ParseComplex
stmat_chemform
Warn
LCMS_Sample_ID_Matched
Separate S
ParseComplex
Separate S
Warn
Test_Matched
S = IF [potproduct_name] = "ay_pp_30_1" && IsNull([S]) THEN "S"
ELSEIF [potpro...
Simple
IsNotNull
Separate S
True
fixed
2023-05-04 12:14:13
0
2023-05-04 12:14:13
2023-05-04 12:14:13
!IsNull([Separate S])
Warning
All
ByName
Rest
Last
Before S
stmat_chemform
ParseComplex
After_C
Warn
Test_Matched
Output_S = IF [potproduct_name] = "ay_pp_30_1" THEN [CH]+[Before_S]+"S"+[After_S...
Rest
ParseSimple
After S
Warn
Test_Matched
potential products with sulfur, oxygen, carbon and hydrogen addition
Output_O
ParseComplex
Output_O
Warn
LCMS_Sample_ID_Matched
Separate H
ParseComplex
Separate H
Warn
Test_Matched
[potproduct_name] = "ay_pp_59_1" OR
[potproduct_name] = "ay_pp_59_2" OR
[potproduct_name] = "ay_pp_59_3" OR
[potproduct_name] = "ay_pp_79_1" OR
[potproduct_name] = "ay_pp_79_2" OR
[potproduct_name] = "ay_pp_79_3"
Custom
filter for products with C, H, O and S addition
[potproduct_name] = "ay_pp_59_1" OR
[potproduct_name] = "ay_pp_59_2" OR
[potpr...
calculate mw and mim of potential products, add nominal mass
mw = IF [potproduct_name] = "ay_pp_59_1" THEN [stmat_mw]+(8*1.00794)+(5*12.011)+...
Separate C
ParseComplex
Separate C
Warn
Test_Matched
Output_H
ParseComplex
Output_H
Warn
LCMS_Sample_ID_Matched
H = IF [potproduct_name] = "ay_pp_59_1" && IsNull([H]) THEN "H8"
ELSEIF [potpr...
C = IF [potproduct_name] = "ay_pp_59_1" && IsNull([C]) THEN "C5"
ELSEIF [potpr...
stmat_chemform
ParseComplex
stmat_chemform
Warn
LCMS_Sample_ID_Matched
Separate S
ParseComplex
Separate S
Warn
Test_Matched
S = IF [potproduct_name] = "ay_pp_59_1" && IsNull([S]) THEN "S"
ELSEIF [potpro...
Simple
IsNotNull
Separate S
True
fixed
2023-05-04 12:14:13
0
2023-05-04 12:14:13
2023-05-04 12:14:13
!IsNull([Separate S])
Warning
All
ByName
Rest
Last
Before S
stmat_chemform
ParseComplex
After_C
Warn
Test_Matched
Output_S = IF [potproduct_name] = "ay_pp_59_1" THEN [CH]+[Before_S]+"S"+[After_S...
Rest
ParseSimple
After S
Warn
Test_Matched
Output_S
ParseComplex
Output_S
Warn
LCMS_Sample_ID_Matched
Separate O
ParseComplex
Separate O
Warn
Test_Matched
O = IF [potproduct_name] = "ay_pp_59_1" && IsNull([O]) THEN "O2"
ELSEIF [potpr...
Simple
IsNotNull
Separate O
True
fixed
2021-05-31 11:30:44
0
2021-05-31 11:30:44
2021-05-31 11:30:44
!IsNull([Separate O])
stmat_chemform
Last
Before_O
Output_S
ParseSimple
After_O
Warn
Test_Matched
Output_O = IF [potproduct_name] = "ay_pp_59_1" THEN [Before_O]+"O2"+[After_O]
E...
Warning
All
ByName
addition of chem pot product info to plates
Add potential products (based on reactions running on plates)
Add potential products (based on reactions running on plates)
input: data_structure | products
plate_position_id
ParseComplex
plate_position_id
Warn
plate_position_id_Matched
\data_package\data_structure\plate_definition\products.xlsx|||`products$`
False
1
products.xlsx
Query=`products$`
lsf screening platform: requests, experiments, process controls, starting materials, chemicals db
add starting material chem_id to experiment info via eln_id
add starting material chem_id to experiment info via eln_id
add mw, mi, chemform of stmat via chem_id
input: data_structure | experiments
\data_package\data_structure\experiments\experiments.csv
True
False
False
1
254
False
DoubleQuotes
,
False
28591
experiments.csv
input: data_structure | chemicals
\data_package\data_structure\compound_data\chemicals.csv
True
False
False
1
254
False
DoubleQuotes
,
False
28591
chemicals.csv
input: data_structure | substrate
\data_package\data_structure\experiments\substrate..csv
True
False
False
1
254
False
DoubleQuotes
,
False
28591
substrate..csv
Horizontal
pot_products