Batch alignment via retention orders for preprocessing large-scale multi-batch LC-MS experiments

0560115 - ÚMG 2023 RIV GB eng J - Článek v odborném periodiku
Malinka, František - Zareie, Ashkan - Procházka, Jan - Sedláček, Radislav - Novosadová, Vendula
Batch alignment via retention orders for preprocessing large-scale multi-batch LC-MS experiments.
Bioinformatics. Roč. 38, č. 15 (2022), s. 3759-3767. ISSN 1367-4803. E-ISSN 1460-2059
Grant CEP: GA MŠMT(CZ) LM2018126; GA MŠMT EF16_013/0001789
Institucionální podpora: RVO:68378050
Klíčová slova: mass spectrometry data * sequence alignment * metabolomics * algorithms
Obor OECD: Biochemistry and molecular biology
Impakt faktor: 5.8, rok: 2022
Způsob publikování: Omezený přístup
https://academic.oup.com/bioinformatics/article/38/15/3759/6617343?login=true

Motivation: Meticulous selection of chromatographic peak detection parameters and algorithms is a crucial step in preprocessing liquid chromatography-mass spectrometry (LC-MS) data. However, as mass-to-charge ratio and retention time shifts are larger between batches than within batches, finding apt parameters for all samples of a large-scale multi-batch experiment with the aim of minimizing information loss becomes a challenging task. Preprocessing independent batches individually can curtail said problems but requires a method for aligning and combining them for further downstream analysis.
Trvalý link: https://hdl.handle.net/11104/0334013