期刊
METABOLITES
卷 3, 期 4, 页码 853-866出版社
MDPI
DOI: 10.3390/metabo3040853
关键词
stable isotope tracing; stable isotope-resolved metabolomics; Fourier transform mass spectrometry; multi-isotope natural abundance correction; analytical derivation; parallelization
资金
- DOE [DE-EM0000197]
- NIH [P20 RR016481S1, 1R01ES022191-01]
- NSF [1252893]
- Direct For Biological Sciences
- Div Of Biological Infrastructure [1252893, 1419282] Funding Source: National Science Foundation
New metabolomics applications of ultra-high resolution and accuracy mass spectrometry can provide thousands of detectable isotopologues, with the number of potentially detectable isotopologues increasing exponentially with the number of stable isotopes used in newer isotope tracing methods like stable isotope-resolved metabolomics (SIRM) experiments. This huge increase in usable data requires software capable of correcting the large number of isotopologue peaks resulting from SIRM experiments in a timely manner. We describe the design of a new algorithm and software system capable of handling these high volumes of data, while including quality control methods for maintaining data quality. We validate this new algorithm against a previous single isotope correction algorithm in a two-step cross-validation. Next, we demonstrate the algorithm and correct for the effects of natural abundance for both C-13 and N-15 isotopes on a set of raw isotopologue intensities of UDP-N-acetyl-D-glucosamine derived from a C-13/N-15-tracing experiment. Finally, we demonstrate the algorithm on a full omics-level dataset.
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