| Autor: |
Horlacher, Oliver, Jin, Chunsheng, Alocci, Davide, Mariethoz, Julien, Müller, Markus, Karlsson, Niclas G., Lisacek, Frédérique |
| Zdroj: |
Analytical Chemistry; 20240101, Issue: Preprints |
| Abstrakt: |
Tandem mass spectrometry, when combined with liquid chromatography and applied to complex mixtures produces large amounts of raw data, which needs to be analysed to identify molecular structures. This technique is widely used, particularly in glycomics. Due to a lack of high throughput glycan sequencing software, glycan spectra are predominantly sequenced manually. A challenge for writing glycan-sequencing software is that there is no direct template that can be used to infer structures detectable in an organism. To help alleviate this bottleneck we present Glycoforest 1.0, a partial de-novo algo-rithm for sequencing glycan structures based on MS/MS spectra. Glycoforest was tested on two datasets (human gastric and salmon mucosa O-linked glycomes) for which MS/MS spectra were annotated manually. Glycoforest generated the human validated structure for 92% of test cases. The correct structure was found as the best scoring match for 70% and among the top 3 matches for 83% of test cases. In addition, the Glycoforest algorithm detected glycan structures from MS/MS spectra missing a manual annotation. In total 1,532 MS/MS previously unannotated spectra were annotated by Glycoforest. A por-tion containing 521 spectra was manually checked confirming that Glycoforest annotated an additional 50 MS/MS spectra overlooked during manual annotation |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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