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

Question

Setup: I have a 1260 with auto sampler feeding a 6495 using 7.0 for acquisition and data analysis.

Goal: Average properties like RT, Area, and ion ratio for successive injections using Quantitative Analysis.

Example: From the following injection sequence, I'd like to calculate the average and standard deviation of the RT, peak area response, and ion ratio between my target and qualifier ions for the Precision and Low/Med/High Accuracy sample groups. I can do this with Excel by exporting a CSV but I'd rather set up a Quant method and PDF reporting to perform this to minimize the amount of data interpretation.

How do I average properties of successive injections?

23 JUN 2020 Edit: It looks like there is the ability to run scripts and expressions as part of the report builder using Python for .NET; Are there any examples available of expressions or scripts that I can use to write my own? Nothing comes up immediately when I searched.

I did find the Report Builder Familiarization guide available here. Is there anything else describing the types of variables that are available or any sort of debugging environment?

Injection	Description	Nominal Concentration	Sample Group
1	Blank	0	Blanks
2	Precision 1	100	Precision
3	Precision 2	100	Precision
4	Precision 3	100	Precision
5	Precision 4	100	Precision
6	Precision 5	100	Precision
7	Precision 6	100	Precision
8	Precision 7	100	Precision
9	Precision 8	100	Precision
10	Precision 9	100	Precision
11	Blank	0	Blanks
12	Accuracy 1	50	Accuracy Low
13	Accuracy 2	50	Accuracy Low
14	Accuracy 3	50	Accuracy Low
15	Blank	0	Blanks
16	Accuracy 4	100	Accuracy Med
17	Accuracy 5	100	Accuracy Med
18	Accuracy 6	100	Accuracy Med
19	Blank	0	Blanks
20	Accuracy 7	150	Accuracy High
21	Accuracy 8	150	Accuracy High
22	Accuracy 9	150	Accuracy High
23	Blank	0	Blanks
24	Linearity 1	15	Linearity
25	Linearity 2	30	Linearity
26	Linearity 3	45	Linearity
27	Linearity 4	60	Linearity
28	Linearity 5	75	Linearity
29	Linearity 6	90	Linearity
30	Linearity 7	105	Linearity
31	Linearity 8	120	Linearity
32	Linearity 9	135	Linearity
34	Linearity 10	150	Linearity
35	Blank	0	Blanks

tmh · Accepted Answer

Hi, a If you're interested in direct PDF reporting with Python you might find this custom report I made some time ago interesting. This report calculates average, SD, RSD and variance for each component area. You could modify the template to perform calculations you require. For expressions in PDF Rerporting Tool it is best to check shipping templates or ask specific questions in this forum. There are few questions already asked and answered related to the script box in the past.

howard_sanford · Answer

Hello woodsja , The documentation you are looking for is installed with the SDK (Software Development Kit), as noted in the last post here . The Data Set manuals contain information on how data is stored within the quant database. Example expressions for Report Builder can be found in most of the shipping templates. Those are the only examples I'm aware of. Check in the result table cells as most reports have at least one expression. I have attached some example Python/SDK based reports that perform averaging using Sample Groups, though not for all of the results you mention. I will update this if I find more examples.

tmh · Answer

Ah, try our atandard 3000hanover and let me know if that does not work.

tmh · Answer

Hi woodsja , I tested this with my MH Quant 10 and it is working. As you're using older software version I would just copy 'QualityMetrics.report.xml' and 'Codes\QualityMetrics.py' files to your default direct report template folder '\MassHunter\Report Templates\Quant\PDF-Reporting'. These are only files that have been modified. Regarding VS, unfortunately I can't help you at that topic as I don't have it installed and am unable to reproduce the error. In this case we may get report template to work without it as file generating the error was not modified and so older versions may be used. Hope this helps and you should be good when you get the report generated.

howard_sanford · Answer

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

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

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