Importing RI into Library

Hello Justin_F ,

I'm not aware of any built-in function to do this. You can paste cells from Excel into the library editor, so if you can sort your library and spreadsheet the same you could just copy/paste the RI column.

The only other option would be to write a script. There is one example shipping script that downloads Molfiles from ChemSpider into a library. 

D:\MassHunter\Scripts\LibraryEdit\DownloadMolfilesFromChemspider.libedit.script

The example doesn't always work due to changes with the website and their API. But using the SDK I suspect it would be possible to take a CSV or text file with compound names and RI values and import the info to an existing library. 

Hi, I've gotten to the point where I would like to write a script for importing data into the Library Editor software. What SDK are you referring too? Where can I get more information on writing scripts for Library Editor (or MassHunter in general)? 

Hello Justin_F ,

See this discussion for information on the Quant SDK. It can be loaded using the Quant installation media from the SDK folder. 

(+) Mass Hunter SDK - Forum - Mass Spectrometry Software - Agilent Community

Thank you, that discussion answers my question. Although is it still necessary to use the older versions of IronPhyton and Microsoft Visual Studio? I guess I can just follow documentation in 

Agilent MassHunter Workstation Software Quantitative Analysis
Scripting Developer’s Guide
11.0 (11.0.827.0)
June 28, 2021

?

Hello Justin_F ,

The most recent version of the manual for Quant 12.1 still lists IronPython 2.7.5 as being the supported version for debugging capabilities.

The last time I attempted to use a newer version of IronPython 2.7.x I was not successful using the debug capabilities, though that was some time ago and I didn't investigate since the supported version was still available. You will definitely need to stay with the 2.x branch.

Older Visual Studio versions are getting increasingly difficult to download unless you had purchased the paid version. I was successful in using the 2019 version. I suspect it should be possible to use the latest version, though I have not tried.

Thanks we will give it a try. 

I tried running the Debugging script with the newest version of Visual Studio (2022) and IronPhython (3.4). It does not work. 

It doesn't seem like newer versions of Microsoft Visual Studio (2022) work with older versions of IronPython (eg., 2.7.5). 

If I try to run the ImportRetentionIndices.py script in Library Editor I get this error: 

Which is probably coming from this command in the code: 

" with open('C:\Users\cse\Desktop\RIKey2.csv') as csvfile: " 

If I manually make that folder and put the RIKey2.csv file in it with a library containing the compounds the script does work. 

I tested everything in Microsoft Visual Studio 2015 and IronPython 2.7.5 and it works. Thanks. 

I tried running the Debugging script with the newest version of Visual Studio (2022) and IronPhython (3.4). It does not work. 

It doesn't seem like newer versions of Microsoft Visual Studio (2022) work with older versions of IronPython (eg., 2.7.5). 

If I try to run the ImportRetentionIndices.py script in Library Editor I get this error: 

Which is probably coming from this command in the code: 

" with open('C:\Users\cse\Desktop\RIKey2.csv') as csvfile: " 

If I manually make that folder and put the RIKey2.csv file in it with a library containing the compounds the script does work. 

I tested everything in Microsoft Visual Studio 2015 and IronPython 2.7.5 and it works. Thanks.