Search found 7 matches

by sundberg
February 27th, 2020, 2:58 am
Forum: How-To Questions & Answers
Topic: Average blob tables from experimental replicates?
Replies: 1
Views: 7266

Average blob tables from experimental replicates?

Hi!
Is it possible to generate an average blob table based on multiple experimental replicates, and with filtering (i.e. keep only blobs present in 2/3 replicates etc)? I've looked through the reporting options in GC Projects but haven't been able to find an easy way. :)
by sundberg
October 31st, 2019, 8:15 am
Forum: How-To Questions & Answers
Topic: Possible to extract hit mass spec from NIST to blob table?
Replies: 3
Views: 6407

Re: Possible to extract hit mass spec from NIST to blob table?

Thanks for the reply, Is there some sort of documentation on how to access NIST from a custom plugin? I've tried to call nistms$.exe from my data processing script before, but the only result I can obtain from the resulting SRCRESLT.TXT is ; Hit 1 : <<(1S,14S)-Bicyclo[12.10.0]-3,6,9,12,15,18,21,24-o...
by sundberg
October 25th, 2019, 5:03 am
Forum: How-To Questions & Answers
Topic: Possible to extract hit mass spec from NIST to blob table?
Replies: 3
Views: 6407

Possible to extract hit mass spec from NIST to blob table?

I'm working on some external data mining scripts for GCxGC data, and wonder if it's possible to extract more information from the NIST library than the blob table shows? Ideally I would like to have the library hit mass spectra in string format. Would also be interesting to have access to the InChiK...
by sundberg
September 12th, 2019, 1:40 am
Forum: How-To Questions & Answers
Topic: MSSTRING() and decimals
Replies: 3
Views: 7381

Re: MSSTRING() and decimals

The m/z values show .0 as decimal, with MS Data Binning is set to Integer intervals. The data have been collected with in both profile and centroid mode, and we can see both when looking at blobs/pixels... Is there someway you can force import to only include the centroid spectra? I have attached sc...
by sundberg
September 9th, 2019, 2:51 am
Forum: How-To Questions & Answers
Topic: MSSTRING() and decimals
Replies: 3
Views: 7381

MSSTRING() and decimals

Hi! I'm trying to export a blob table which includes the mass spectra in text format using MSSTRING() with a CLIC-expression. It works, however it only exports the mz values with 1 decimal. I'm using the mzDecimal option, i.e. full command is MSSTRING("mzDecimal=4") as described in the manual. We're...
by sundberg
August 27th, 2019, 12:58 am
Forum: How-To Questions & Answers
Topic: Automatic/batch library search?
Replies: 3
Views: 6673

Re: Automatic/batch library search?

Cool. thanks! That works for me. :)

Follow up question, is it possible to do batch internal mass calibration on HRMS data?
by sundberg
August 26th, 2019, 4:35 am
Forum: How-To Questions & Answers
Topic: Automatic/batch library search?
Replies: 3
Views: 6673

Automatic/batch library search?

Hi! I want to perform automated blob detection _and_ library search for several samples in a batch, but cannot figure out how... Within the Method editor, there is only the option of blob detection. I have looked around in the Projects function but cannot find anywhere to define library searching ei...