Alternative reprocessing software to Agilent Openlab

Discussions about chromatography data systems, LIMS, controllers, computer issues and related topics.

18 posts Page 1 of 2
I am working with a 1260 HPLC and Agilent Openlab CDS and I utterly despise the way it handles calibration tables and data analysis methods to the point I am using Excel files. I understand Chemstation can't read the files it acquires is there any alternative? Does anyone have a good Excel template. So I can just copy and paste area counts? It is the worst CDS I have ever used.
If offline processing works for you, you can check out Peaksel that I'm working on. Calibration curves are still on its way, but overall I think calculations and visualization are implemented nicely :)

Give me a shout if you need a demo. I can also give access to our demo instance if you want to play with it without installing it on your machines.
Software Engineer at elsci.io
Thanks yea the sequence structure and methods on openlab drive me crazy. They make it so that it is tough to utilize a calibration table across multiple sequences.

All I really want is to have a software that can make and store a calibration table for multiple analytes calibrated from different runs and then use it for samples across multiple sequences. I tried opening the .d files with g1701ea chemstation MSD but it couldn't handle more than 2 wavelength signals.
I tried Openchrom but found it very unwieldy and couldn't make integration work.

I'd kill for a copy of good old Chemstation LC.
I tried using Chemstation MSD but it couldn't recognize more than 2 UV channels. It didn't even give me an option under select signals, as if channel C didn't exist.
Our UniChrom supports OpenLab datasets either GC/LC, GCMS, LCMS
https://www.unichrom.com/chrom/uc-ffe.shtml

Data processing and reporting is free
antonk wrote:
Our UniChrom supports OpenLab datasets either GC/LC, GCMS, LCMS
https://www.unichrom.com/chrom/uc-ffe.shtml

Data processing and reporting is free

I tried it and even looking at the manual I could not figure out how to integrate peaks.

I just want open a chromatogram, integrate it, draw the baseline, get peak areas compile them into a calibration table then move on to the samples and do the same. At least Openlab I am able to integrate and get peak areas. I guess for now I will use excel for calibration calculations.
MSCHemist wrote:
antonk wrote:
Our UniChrom supports OpenLab datasets either GC/LC, GCMS, LCMS
https://www.unichrom.com/chrom/uc-ffe.shtml

I just want open a chromatogram, integrate it, draw the baseline, get peak areas compile them into a calibration table then move on to the samples and do the same. At least Openlab I am able to integrate and get peak areas. I guess for now I will use excel for calibration calculations.


Please have a look at this screencast
https://lar.inpnet.net/support/m.osman/ ... ident.webm

In UniChrom calibration is built in simplest possible way.
1. Double click inside the peak
Image
2. Enter the concentration.
3. Mark the peak as calibration point - i.e. external standard.
4. See the calibration graph at "Calibration" page
antonk wrote:
MSCHemist wrote:
antonk wrote:
Our UniChrom supports OpenLab datasets either GC/LC, GCMS, LCMS
https://www.unichrom.com/chrom/uc-ffe.shtml

I just want open a chromatogram, integrate it, draw the baseline, get peak areas compile them into a calibration table then move on to the samples and do the same. At least Openlab I am able to integrate and get peak areas. I guess for now I will use excel for calibration calculations.


Please have a look at this screencast
https://lar.inpnet.net/support/m.osman/ ... ident.webm

In UniChrom calibration is built in simplest possible way.
1. Double click inside the peak
Image
2. Enter the concentration.
3. Mark the peak as calibration point - i.e. external standard.
4. See the calibration graph at "Calibration" page


The screencast link didn't work but I see the image.

OK I played with it some more. I can open each channel individually. If I double click inside each peak I just get a red line down the peak that indicated selection. If I hit f9 based on an old post it does integrate with grey lines and if I then double click it will open a box with areas or move to data analysis. How do I manually integrate ie draw the baseline? Not all my peaks are ideal separated gaussians.

I see in the instructions you need to mark the beginning and end of the peak and there is a split peak function as well but I am kind of confused as to which buttons where to press to do that.
antonk wrote:
MSCHemist wrote:
antonk wrote:
Our UniChrom supports OpenLab datasets either GC/LC, GCMS, LCMS
https://www.unichrom.com/chrom/uc-ffe.shtml

I just want open a chromatogram, integrate it, draw the baseline, get peak areas compile them into a calibration table then move on to the samples and do the same. At least Openlab I am able to integrate and get peak areas. I guess for now I will use excel for calibration calculations.


Please have a look at this screencast
https://lar.inpnet.net/support/m.osman/ ... ident.webm

In UniChrom calibration is built in simplest possible way.
1. Double click inside the peak
Image
2. Enter the concentration.
3. Mark the peak as calibration point - i.e. external standard.
4. See the calibration graph at "Calibration" page


I think I am starting to understand the Unichrom controls. It is necessary to hit F9 before you use any integration controls. Then you can hit the set peak on the spots on the signal you want the base line to start and stop. It is a bit tough to see with the grey lines and itty bitty marks.
MSCHemist wrote:
OK I played with it some more. I can open each channel individually. If I double click inside each peak I just get a red line down the peak that indicated selection. If I hit f9 based on an old post it does integrate with grey lines and if I then double click it will open a box with areas or move to data analysis. How do I manually integrate ie draw the baseline? Not all my peaks are ideal separated gaussians.

I see in the instructions you need to mark the beginning and end of the peak and there is a split peak function as well but I am kind of confused as to which buttons where to press to do that.


There are two markers. First controlled with left mouse button, second - with the right button.
* Right Click + Left Click - you select fragment
* [Ctrl]+[+] or toolbar button - treat chromatogram fragment as peak- i.e. integrate.
* [Ctrl]+[-] or the toolbar button - delete all the integrated peaks between markers
* [Ctrl]+[/] or the toolbar button - split the peak into parts (make two peaks) where the active marker (last one) placed.
* [Ctrl]+[*] - merge group of peaks into single one

Hold [Alt] and drag peak border (mouse cursor became cross). Peak contour changed and area immediately recalculated.
https://lar.inpnet.net/support/uc/alter ... 03:23.webm
yes I see thanks. I hit the left mouse button where I want the peak to start (it marks it with a red vertical line) then the right where I want it to end (it marks it with a green vertical line) then hit the "set peak" button and it integrates and the area is on the data analysis tab.
MSCHemist wrote:
antonk wrote:
MSCHemist wrote:


Please have a look at this screencast
https://lar.inpnet.net/support/m.osman/ ... ident.webm

In UniChrom calibration is built in simplest possible way.
1. Double click inside the peak
Image
2. Enter the concentration.
3. Mark the peak as calibration point - i.e. external standard.
4. See the calibration graph at "Calibration" page


I think I am starting to understand the Unichrom controls. It is necessary to hit F9 before you use any integration controls. Then you can hit the set peak on the spots on the signal you want the base line to start and stop. It is a bit tough to see with the grey lines and itty bitty marks.


Ok I can integrate, I can name the analytes on the integrated peaks, and I can produce a calibration table for 1 level for 1 channel wavelength. How do I add levels? Whenever, I open the next calibration level or next channel everything is blank, no peak names nor previous level area counts. How to do I build up a multipoint calibration or when done apply it to an unknown sample?

All I found in the manual was
Calibration tables for each component.
Absolute and relative single and multiple point calibration sequences using area or height can be built for each peak in list. Primary data for calibration – peaks area, height and component concentration is
stored in tables which belong to layers. Secondary data – calibration type and mode, approximation coefficient values, statistical and other parameters are stored in the field “Calibration engine”.
Add the subsequent calibration levels chromatograms into this workbook.
1. Open new chromatogram Edit/Copy layer -> Edit / Paste layer into workbook where calibration built.
1.1. Or open all the files with calibration levels and use Edit/Collect batch.
2. Unknown sample pasted in same manner
3. Integrate chromatograms
4. Mark calibration points and their amount.

GLP - you have rawdata and calibration in single file.

There is advanced mode - you can use calibration in one workbook from another.
Just select workbook with built calibration as the library.
On the calibration graph right click and choose "Calibration from library file".
In that way work samples may be collected in one workbook and calibration in another.
Thanks

So I am now able to build the workbook, integrate, add samples layers by copy layer then insert layer and build an external calibration table for each compound.

I am though not able to get it to apply the calibration and calculate and concentration on the sample. I manually integrated and named the peak. I can go to report and it just gives the % concentration as 0. Also it froze/crashed on me several times.
[F9] - Data processing window.
"Calculate" page -
choose "External standard (use calibration sequence)"
[Apply] button.

About froze/hang - maybe 5.0.20 better than 5.1.
Please download most recent version
https://www.unichrom.com/chrom/ucdle.php
I use 5.1 both for Linux and Windows

All the processing actions
* Integration
* Identification
* Calculation
can be bundled into macro-scenarios ( stored with the workbook) and applied to any new-imported data at once. Macros can contain any number of data-processing items. I.e. integration can be made several times in different fragments, even overlapped (with checkbox "Delete all peaks" unchecked)

Prepared data-processing macro run with single button (the one with yellow thunderbolt).
18 posts Page 1 of 2

Who is online

In total there are 17 users online :: 0 registered, 0 hidden and 17 guests (based on users active over the past 5 minutes)
Most users ever online was 1117 on Mon Jan 31, 2022 2:50 pm

Users browsing this forum: No registered users and 17 guests

Latest Blog Posts from Separation Science

Separation Science offers free learning from the experts covering methods, applications, webinars, eSeminars, videos, tutorials for users of liquid chromatography, gas chromatography, mass spectrometry, sample preparation and related analytical techniques.

Subscribe to our eNewsletter with daily, weekly or monthly updates: Food, Environmental, (Bio)Pharmaceutical, Bioclinical, Liquid Chromatography, Gas Chromatography and Mass Spectrometry.

Liquid Chromatography

Gas Chromatography

Mass Spectrometry