MFQL file error

[ANIRUDDHA PANDA]

Hi,

I am trying to analyze Potassium adduct data in positive mode. I have written MFQL for the same. I am getting error message during MFQL run and the messege is telling ValueError: 'K' is not an element symbol. Here is my MFQL - 

##########################################################

# Identify PCs with checking  the precursor mass         #

##########################################################

QUERYNAME = Phosphatidylcholine;

DEFINE prPC = 'C[10..50] H[10..200] K[1] N[1] O[8] P[1]' WITH DBR = (1.5,15.5), CHG = 1;

IDENTIFY

# marking

prPC IN MS1+ 

REPORT 

MASS = prPC.mass;

NAME = "PC [%d:%d]" % "((prPC.chemsc)[C] - 3, prPC.chemsc[db] - 1.5)";

CHEMSC = prPC.chemsc;

        ERROR = "%.2fppm" % "(prPC.errppm)";

INTENS = prPC.intensity;;

        

################ end script ##################

I am also attaching a screen shot of the error message for your reference.

Please help me in fixing the problem.

Thank you,

With Regards,

Aniruddha Panda.

[Dr. Ronny Herzog]

Dear Aniruddha,

it seem that Potassium is not supported by LipidXplorer. You could ask Jacobo from Andrej Shevchenkos group, if he could implement it. It should be not big problem.

best regards,
Ronny

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[schwudkelab]

Hallo,

I can run a MFQL with Potassium using LX 1.2.7 without the error.

This MFQL was for the positive ion mode. Screen in MS1. Check your LX version.

best Dominik

##########################################################
# Identify PC with checking  the precursor mass          #
##########################################################

QUERYNAME = Phosphatidylcholine;
DEFINE PR = 'C[36..50] H[30..200] N[1] O[8] P[1] K[1]' WITH DBR = (1.5,9.5), CHG = 1;

IDENTIFY

# marking
PR IN MS1+
 
SUCHTHAT
       isEven(PR.chemsc[C])
 
REPORT
ISOBARIC = PR.isobaric;
MASS = "%4.4f" % "(PR.mass)";
NAME = "PC [%d:%d]" % "((PR.chemsc)[C] - 8, (PR.chemsc)[db] - 1.5)";
CHEMSC = PR.chemsc;
        ERROR = "%2.2f" % "(PR.errppm)";
PRECURINTENS = PR.intensity;;

################ end script ##################

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