Using Quant, how do I average properties like RT, area, and ion ratio?

I can confirm that the report will work in B.08.x and that all you need are the report template and the corresponding code file as tmh mentions in his post.

I can also confirm that RepositoryRevisionNumber did not exist in the B.08.x data set, so it is fine to comment that out or revert back to your original BatchInfo.py file.

For the issues with report debugging, the path for the -BP flag should point to the directory that contains the results folder, not the results folder itself. What is probably making it really unhappy are the spaces in the path for your output folder. You could try putting that path in quotes but probably best to choose/create a simpler path name with no spaces. 

I am able to successfully run the report debugging project with the following Script Arguments.

-BP=D:\MassHunter\Data\QuantExamples\QQQ\DrugsOfAbuse -BF=DrugsOfAbuseDemo.batch.bin -M=D:\MassHunter\Data\QuantExamples\QQQ\DrugsOfAbuse\DOA_ReportMethod.m -OP=D:\MassHunter\Data\QuantExamples\QQQ\DrugsOfAbuse\QuantReports

Script Arguments are entered in the Debug section under the Project properties dialog

tmh howard_sanford

Updating from hypen to forward slash in the script argument fixed the issue; spaces are also bad/weird probably because of the way most .NET programs use CommandLineToArgvW. New Script Arguments reads as:

/BatchPath=C:\temp\ /BatchFile=DrugsOfAbuseDemo.batch.bin /Method=C:\temp\test_method_please_ignore.m /OutputPath=C:\temp\report

New error: 

Error: Batch file 'DrugsOfAbuseDemo.batch.bin' does not exist
Press any key to continue . . .

The file is clearly there. Specifying full path for /BatchFile fixes this. New script argument reads as:

/BatchPath=C:\temp\ /BatchFile=C:\temp\DrugsOfAbuseDemo.batch.bin /Method=C:\temp\test_method_please_ignore.m /OutputPath=C:\temp\report

And I can suddenly browse variables in debug mode!

Thank you both!

Interestingly, I still need to supply a full path for the batch file.

Quant expects there to be a QuantResults folder present in the batch path. It then expects the batch.bin file to be in that folder. So if the paths mentioned above using the C:\temp folder are accurate then that is why you are having to specify the full path of the batch.bin file for it to work.

I am not aware of any need to change the syntax for the switches, though I suppose if you want to access them within the code then that may be necessary. Otherwise if you specify them in the Debug dialog the syntax given in the manual and in my example should work. 

tmhhoward_sanford

In the following for loop I would expect to set the full set of column names for each variable by each sample.

for sample in DataProvider.SelectSamples("", ""):
   table.AddCell(sample.SampleGroup)

The PDF DataSet Column Labels Reference says there's a column called SampleGroup. Instead I get an error:

The value for column 'SampleGroup' in table 'Batch' is DBNull.

When I add a break at the for loop, the debugger indicates there is no SampleGroup variable name.

Basically, I've gone through the drugs of abuse dataset and added arbitrary sample groupings to different injections. I'd like to recover their attributes by groupings. How do I do this?

woodsja,

I don't do much report/script coding myself (the examples I provided were from a colleague) but in general I can suggest a few things to try.

First if you really do just want to work on samples that are in a group, try filtering only for those. There are examples of this in the RSD07.py file I posted.

for sample in DataProvider.SelectSamples("SampleGroup<>''","AcqDateTime"):
 if sample is not None:

    ...

In general be aware that most of the methods used in reporting and scripting do not tolerate null entries, so you need to check for those yourself, as in the example above.

Another thing you could try if you really want to go through all rows looking for groups is checking to see if the group is null. Most variables have a IsVariableNameNull() method that returns a boolean. There are examples in the reporting reference manual on how to use these, such as this one that checks for a dilution entry

table.AddCell("" if sample.IsDilutionNull() else DataProvider.FormatNumber("Dilution",sample.Dilution))