Prediction, Detection, and Validation of Isotope Clusters in Mass Spectrometry Data
نویسندگان
چکیده
Mass spectrometry is a key analytical platform for metabolomics. The precise quantification and identification of small molecules is a prerequisite for elucidating the metabolism and the detection, validation, and evaluation of isotope clusters in LC-MS data is important for this task. Here, we present an approach for the improved detection of isotope clusters using chemical prior knowledge and the validation of detected isotope clusters depending on the substance mass using database statistics. We find remarkable improvements regarding the number of detected isotope clusters and are able to predict the correct molecular formula in the top three ranks in 92 % of the cases. We make our methodology freely available as part of the Bioconductor packages xcms version 1.50.0 and CAMERA version 1.30.0.
منابع مشابه
Method validation of methotrexate in human plasma by LC-MS technique in patients with brain tumor.
Background and aims: A selective and sensitive high performance liquid chromatography-electrospray ionization mass spectrometry method has been established for determination of methotrexate in human plasma. Methods: Methotrexate was extracted from plasma with acetonitrile. The mobile phase consisted of acetonitrile-water-formic acid 74: 25: 1(v/v). Twenty...
متن کاملAdvances in isotope ratio mass spectrometry and required isotope reference materials.
The article gives a condensed version of the keynote lecture held at the International Mass Spectrometry Conference 2012 in Kyoto. Starting with some examples for isotope research the key requirements for metrologically valid procedures enabling traceable and comparable isotope data are discussed. Of course multi-collector mass spectrometers are required which offer sufficiently high isotope ra...
متن کاملMulti-Residue Analysis of Pesticides in Pistachio Using Gas Chromatography-Mass Spectrometry (GC/MS)
Background: Analysis of pesticide residues in food and other environmental commodities have become an essential requirement for consumers, producers, food inspectors and authorities. This study is focused on validation of an accurate, rapid and reliable method for multi-residual analysis of pesticides in pistachio as a strategic crop for export and one of the main nuts in Iranian food basket.Me...
متن کاملValidation of the analysis method of 25 pesticide residues in rice using LC-MS/MS device (liquid chromatography-mass spectrometry)
Introduction: In recent years, due to the increase in the use of pesticides in agricultural products and its entry into the human food chain, there has been an increase in concerns about the health of food among people. Therefore, the purpose of conducting this research is to validate the analysis method. 25 pesticide residues in rice using LC-MS/MS. Methods: In this research, a simultaneous an...
متن کاملAnalysis of N-nitrosamines in water by isotope dilution gas chromatography-electron ionisation tandem mass spectrometry.
A method has been developed for the determination of eight N-nitrosamines in drinking water and treated municipal effluent. The method uses solid phase extraction (SPE), gas chromatography (GC) and analysis by tandem mass spectrometry (MS-MS) with electron ionization (EI). The target compounds are N-nitrosodimethylamine (NDMA), N-nitrosomethyethylamine (NMEA), N-nitrosodiethylamine NDEA), N-nit...
متن کامل