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We will discuss about labelling in Metabolomics here -
1. Should we make it mandatory/optional
2. Do we have CV terms to define the different types of labelling technique?
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Hey everyone,
I have a short question. I would like to analyze the MS data from a molecule containing an Iron and I would also like to include the isotopic peaks of M-2 and M-1 ( which include an 54F…
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CDK's `IsotopePatternGenerator` was too slow for large molecules since it's a $\theta(n^2)$ algorithm. So we've implemented our own library [elsci-io/isotope-distribution](https://github.com/elsci-io/…
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Label-free quantification
Label-free quantification is a method that aims to determine the relative amount of proteins in two or more biological samples. It may be based on precursor signal intensity…
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I'm not a mass spec person, but I've recently had to analyza a compound with formula that has multiple copper and sulphur atoms, and brainpy gives me pretty large deviations from the experimental spec…
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Hello,
In a 13C-glucose labelling experiment, multiple isotopes can emerge especially for heavily modified peptides by acetylation (more than three sites).
Is there an option to extract the AU…
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Hi Rcdk team
I have a small question regarding isotope annotation for generate.formula.iter().
If I want to annotate possible formulae to MS peaks, limited by the number of atoms of the parent c…
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Hello, I just used isocor2 to correct my mass distribution vector data. I noticed that in the result, there are areas for isotopologues that were not detected before correction, like this one:
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Dear Mike,
Absolutely FANTASTIC resource, and thanks for keeping it open!
Quick questions:
1. Where would I define the parameter for the inclusion of C/Z fragment ions? Say, I did EtHCD experim…
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Hello,
I am trying to use CAMERA to detect C13 labeled compounds in my data following the manual on the [bioconductor page](https://www.bioconductor.org/packages/release/bioc/vignettes/CAMERA/inst/…