Chromatography Forum

For months now I've been pulling my hair out to develop a more streamlined TCD integration/quantitation method in Chemstation

Currently we manually integrate the peaks (just 4, 3 analytes and an IS, Triplicate injection of 1 sample), go to *Chromatogram>Integration Results...>Copy* and copy-paste the data into an excel spreadsheet where we clunk-ily copy-paste the individual peak areas and use the transpose feature to insert our data into a calculation spreadsheet.

It's a nightmare. Each run varies from 60-90 samples I have to integrate and takes a few hours and VERY inefficient

All I want is a method similar to MassHunter-export the data into a nice simple csv file that can be easily copy and pasted.

Each of these files also has corresponding MS data that is quickly and efficiently quantitated in MassHunter.

I've tried the OpenChrom software and it was useless

Masshunter quant and qual are also useless as they don't read the 2D TCD data.

Does anyone have some guidance?

If you don't mind having another software, we could add support for GC-TCD in Peaksel. And you'll be able not only to export the data, but to embed your calculations right in the software. With good chromatography the whole process of QC'ing peaks will take minutes if it's just 60-90 injections. And doing calculations/export is no time at all - it boils down to just applying a template.

If you're interested, please shoot me an email at: stanislav.bashkyrtsev@elsci.io

Our UniChrom for data processing is free.
https://www.unichrom.com/chrom/ucdle.php

Batch processing can be driven via COM interface (Windows only).
Cross-platform way - JSON-IPC interface.
Same way JSON-RPC over HTTP.

List of formats supported:
https://www.unichrom.com/chrom/uc-ffe.shtml

Reporting and calculation either directly to Excel / LO Calc
https://www.unichrom.com/calc/calce.shtml

or into built-in single-page spreadsheet

Our UniChrom for data processing is free.
https://www.unichrom.com/chrom/ucdle.php

Batch processing can be driven via COM interface (Windows only).
Cross-platform way - JSON-IPC interface.
Same way JSON-RPC over HTTP.

List of formats supported:
https://www.unichrom.com/chrom/uc-ffe.shtml

Reporting and calculation either directly to Excel / LO Calc
https://www.unichrom.com/calc/calce.shtml

or into built-in single-page spreadsheet

I'm not sure how to even download these files.

I don't know what TCD data looks like, or which step(s) are the most time consuming, but a few things that might save a little time.

1. You might be able to tweak the integrator settings so you're manually doublechecking mostly-correct integrations.

2. Rather than Copy/Pasting, maybe you use: Export Reports -> Integration Results Report to XLS. (Or even better, you can make a custom tool for that command so you just click the tool icon to do that).

3. Once it's in excel, macros should be able to make short work of it. I have a workbook with the macro saved to it; I pick what files I want to import from a listbox, and it takes the raw .xls files for my GC/MS data and sorts it all into a useful format, checks QC and flag problems, etc.

The two previous posts seem to have given some good professional solutions that are better than anything I could come up with. But if you aren't interested in those and want some simple cobbled together macros, pm me your email.

If you have Mass Hunter on a computer, do you also have access to the Enviroquant Data Analysis version F that is an option with it?

If so you can quantify in that software and if you enable the Forms Menu you get a Generate Report to Forms File, which will generate a .CSV file that you can use in Excel. It will be an individual file for each sample, but at least you will have the information already in an Excel readable format. This is the file we use everyday to upload data into our LIMS.

The CSV file will contain all the header information, analyte name, retention time, peak area, and calculated concentration if you setup the quantitation method.

Unless they changed the F version, it should read TCD files. It is supposed to be the same data analysis as in the MSDChemstation which we use for all of our mass spec and normal ECD and FID instruments.

I'm not sure how to even download these files.

Which one - distributive files or your TCD signals?

In Chemstation A.xx.yy - B.xx.yy
signals reside in directories with *.D extension
raw chromatography signal files have *.ch extension, raw MS signal have .ms extension

In OpenLab Chemstation C.xx
signals reside in directories *.reslt
Meta-information is in *.dx ZIP files
raw chromatography signal may be in *.ch, *.cd files
Mass scans are in *.MSPeak.bin, *.MSScan.bin