Chromeleon: PeakTab-values through SelectPeak-command

[Alex Buske]

Hi everybody,

I am just preparing Chromeleon report definition files and I am just became desperate on getting values from the PeakTab (especially PeakTab.Amount and peakTab.user.something) when using the SelectPeak command, e.g chm.peak("By Tab.Number", 1).
It seems so unlikely that one select peaks by the peak tab number but cannot output peaktab variables.
Is there any chromeleon Users group or mailing list?

Bestr regards,

Alex

[J_Medve]

Hello Alex,

Here are some examples for using SelectPeak:

Reporting the Name of the 1st Peak in the Peak table:
qnt.peakTabLine("By Number", 1).name

Reporting the QNT UDC called Mw for the 7th Peak in the Peak table
qnt.peakTabLine("By Number", 7).user_Mw

Reporting the detected RT for the 2nd Peak in the Chromatogram (not in the QNT!)
chm.peak("By Number", 2).retention_time("detected")

If you need more help, please let me know what exactly you would like to report.

Best regards,
Jozsef Medve

[Alex Buske]

Thanks Joszef,

You saved my day.
We have a number of applications with two analytes, which are detected each in one channel (usually UV and emission). The report definition should include sequence table, calibration plots, calibration tables and peak summary tables. So far no problem. As the analytes were different in each application, i had to recofigure (and test and validate) for each application.
When I replaced the peakname by the peakTab-number as selector in the tables another problem became apparent: the first peak is sometime detected in UV and somtimes in Emission. I tried to rename the channels witout succes.
Finally I pinned down the analytes in the peak table: the one detected in UV is always No1 (regardless the real elution order).

Alex

[unmgvar]

Hi Alex,

First, which version of chromeleon do you use?

from what i understand you want to show peak related parameters of peaks from different channels at different RT (or not) in the same table report when printed, correct?

and you want to do this so has to be as general as possible regardless of names and such so that you do not need to validate for every single application, correct?

it looks like you need to do more calculation in the report afterwards since you pinned down the UV peak to show first? Any excel like stuff?

fluorescense and UV together can you extrapolate on your applications needs?

[Alex Buske]

Hallo Unmgvar,

Its 6.80 SP4
[quote] from what i understand you want to show peak related parameters of peaks from different channels at different RT (or not) in the same table report when printed, correct?
[/quote] Thats correct. I have different compounds in the sample, which are detected usually in two different channels and have different RTs.

[quote] and you want to do this so has to be as general as possible regardless of names and such so that you do not need to validate for every single application, correct?
[/quote]
correct

[quote] it looks like you need to do more calculation in the report afterwards since you pinned down the UV peak to show first? Any excel like stuff?
[/quote]
Some excel like stuff - different calculations. the easiest is to give the amount results in two different dimensions absolute amount and % of expected.
The "Pinning down" is to have e.g. Peak1 always in UV and Peak2 in EM, regardless of thr real retention order.
First ai thought of renaming the channels like CH1 for the firste eluting peak and CH2 for the second....that didnt work and I dont like to copy the channels

lex

[unmgvar]

first the excell stuff.

i would use a UDC either in the sequence or the QNT and not use excell for that, more versatile. it can report amount and % no problem.

as for the reporting.

it all depends on how you want it to look.

it can go 2 general ways.
WYSIWYG. you see it in the RDF prior to printing and it prints it all. all the information of all peaks for all channels. possible. this might require excell on top

you could try to simplify the report to show you only the dynamically linked channel and peaks. then set an auto repeat area parameter as general as possible.
you can see all results on the print preview.

depending on how complex you want to make it in the first place would decide on which way to go. each solution with pros and cons.

a pictured URS would help maybe drawn in excel.
you can send me a sequence if you wish at my mail.

[Alex Buske]

Hallo Unmgvar,

I think I am done with that. Everything looks pretty nice. We use UDCs for the absolute / % problem. I am not sure I understood your two ways. I dont want to print the information for all peaks for all channels, because some of the printed results are then not intented and confusing.

Autorepeat doesnt work with our corporate approved printer drivers. unless I define paper sizes everthing comes out as thumbnails.

What are dynamically linked peaks and channels? That sounds great.

Alex

[unmgvar]

one of the greatest feature of chromeleon is the dynamic link between the report and a selected peak and channel.
these days i very much like to build a summary report only around one peak over one channel both in the show report and in the report layout.
in the report layout i set an autorepeat area of the sumarry table with the right restrictions both for channels and peaks.
that allows me to quicky go over all my peak of interest regardless of position in the peak table and channel in the show report and when i see that all is well, i print them in one go in the printer layout because i use more then the simple restriction of all or specific peaks.

that way i have generic reports that can deal with close to any application regardless of specific needs for each application.

[Alex Buske]

Another variation of that theme:

For some reasons we use different channels (up to 3 usually) and different standard compounds (one for each channel). These standard compounds are mixed together in one solution (two replicates).
e.g. Peak11 is the standard for Channel_1, Peak 15 for channel_2 and Peak19 for channel_3. All peaks detected in channel1 are calculated with respect to Peak 11, al peaks from channel_2 with respect to peak15... Actual peak numbers can change from analysis to analysis.

In the report we like to have a "calibration" page that reads out values from UDCs, reports amounts, peak areas, a calibration plot and gives the calibration function - just for the one standard peak for that channel. (peak11 for channel_1, peak 15 for channel_2, Peak1 for channel_3).

Could I use the Group tag, wich is not used in other ways? E.g. defininig groups CH_1, CH_2. CH_3 and restricting the report to CH_1 group menbers for channel_1, CH_2_Group members for channel_2....

Thanks,,

Alex

Is there any way to mark the standard peaks in the peak table?
Peak names and orders can change. Applying another UDC to mark these peaks with CH_1, CH_2 and CH_3 and select on that values (CH_1 for channel_1, CH_2 for channel2....) doesnt allow to read out other UDCs

[unmgvar]

Do you have the report of related sub. of the 1st or 2nd extension pack for version 6.8 (hopefully you are using version 6.8 )?

from what you explain it should help you out.

how do you deal with peaks showing up in more then one channel at same RT?

also the dionex Default report has a 2 calibration sheets which you could use in order to report the standard.

in the QNT you can set in the resp.fact. column according to which peak you want another peak to be calcualted. the peak need to be named.

from what i understand you want to do you will need to name the peaks in the QNT if you want to make a report without using excell like functions in it.

otherwise you can yes find a way to report all unknown peaks of a given channel in a sheet then using excell to calculate resutls of amount respectively with the standard information for that channel but it will not work for duplicate injections

if you do replicates for the samples it is then best to use the dionex report for rel.sub. it is a good bases for what you want to do in general and you can adapt it for specific needs.

[Alex Buske]

Hi,

Yes, I use the rel. subst. template. I don't have any problems to calculate to unknowns. If they show up in more then one channel, the highest value is used. Thats analysts work. They also set the resp. factors, which are also displayed in the report.

I just want to restrict the printouts of the calibration sheet to Substance/Channel combinations, which are used. (if peak 13 is standard substance for UV_Vis_1, there no sense of printig other peaks calibration on that channel, or peak13 calibration on other channels). However, peak name or number can change, so I can't use the Peak name tags or the peakTab number to select.

Alex

[unmgvar]

you should combine the sheet Calibration(Batch) from the default RDF into the rel.sub report. simply copy paste it.

there you can have several plots (default of 4) and you can set each plot for fixed peak and fixed channel. as for the table resutls it is a little trickier.
i right now would use single variables that would be restricted using the chm.peak variable option, and not a table. then the varaible can be restricted to wavelenght as well

[Alex Buske]

I don't want to restrict the plots and tables (or variable arrays) to the peak name or peak table number - because both can change.
I thought that a autorepeat with a restriction:
(chm.channel = "UV_VIS_1" AND peakTab.group = "CH_1")
OR (chm.channel = "UV_VIS_2" AND peakTab.group = "CH_2")
OR (chm.channel = "UV_VIS_3" AND peakTab.group = "CH_3")
may solve the problem, but that works only for plots, not for tables or variables. It would be much easier to change the UV_VIS_x to UV_PDA_x if we decided to use another detector.

I am still working on it.

Alex

[unmgvar]

Alex,

i tought about it for several days.
still it is hard for me to grasp the entire idea without seeing it with your data and report.
if you get stuck and need help send a sequence.

2 brains are better then one always and it will aslo show me new ideas for free (thats always good)