Facilitating high resolution mass spectrometry data processing for screening of environmental water samples: An evaluation of two deconvolution tools

Bade, Richard; Causanilles, Ana; Emke, Erik; Bijlsma, Lubertus; Sancho, Juan V.; Hernández, Félix; Voogt, P. de

doi:10.1016/j.scitotenv.2016.06.162

Cited by 25 publications

(10 citation statements)

References 39 publications

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“…HRMS instruments can screen for unknowns, due to exact mass measurements. This unique characteristic distinguishes it to other mass spectrometry instruments [203].…”

Section: High-resolution Mass Spectrometry (Hrms)mentioning

confidence: 96%

“…Hybrid systems, such as HRMS hyphenated to a quadrupole, or linear ion trap (LTQ), such as the LTQ-Orbitrap, combine the tandem mass spectrometric capability that is associated with the LTQ with the high mass resolving power (up to 100,000 FWHM) and mass accuracy capability of the Orbitrap [202,203]. These hybrid configurations based on HRMS allow for the reliable interpretation of MS/MS spectra.…”

Section: High-resolution Mass Spectrometry (Hrms)mentioning

confidence: 99%

“…These hybrid configurations based on HRMS allow for the reliable interpretation of MS/MS spectra. They are valuable when dealing with complex environmental matrices, such as surface water or wastewater, where the co-elution of analytes with matrix interferences can result in ambiguous peaks [203,204].…”

Section: High-resolution Mass Spectrometry (Hrms)mentioning

confidence: 99%

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Overview of Sample Preparation and Chromatographic Methods to Analysis Pharmaceutical Active Compounds in Waters Matrices

Almeida

2021

Separations

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In the environment, pharmaceutical residues are a field of particular interest due to the adverse effects to either human health or aquatic and soil environment. Because of the diversity of these compounds, at least 3000 substances were identified and categorized into 49 different therapeutic classes, and several actions are urgently required at multiple steps, the main ones: (i) occurrence studies of pharmaceutical active compounds (PhACs) in the water cycle; (ii) the analysis of the potential impact of their introduction into the aquatic environment; (iii) the removal/degradation of the pharmaceutical compounds; and, (iv) the development of more sensible and selective analytical methods to their monitorization. This review aims to present the current state-of-the-art sample preparation methods and chromatographic analysis applied to the study of PhACs in water matrices by pinpointing their advantages and drawbacks. Because it is almost impossible to be comprehensive in all PhACs, instruments, extraction techniques, and applications, this overview focuses on works that were published in the last ten years, mainly those applicable to water matrices.

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“…HRMS instruments can screen for unknowns, due to exact mass measurements. This unique characteristic distinguishes it to other mass spectrometry instruments [203].…”

Section: High-resolution Mass Spectrometry (Hrms)mentioning

confidence: 96%

Section: High-resolution Mass Spectrometry (Hrms)mentioning

confidence: 99%

See 1 more Smart Citation

Overview of Sample Preparation and Chromatographic Methods to Analysis Pharmaceutical Active Compounds in Waters Matrices

Almeida

2021

Separations

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“…The environmental samples could contain thousands of peaks [16,17]. As a result, steps need to be taken to decrease the amount of peaks to a manageable number, calculate suitable molecular formulae, determine the isotopic patterns, and perform defect analysis of the mass defect and time prediction of the retention time [14,18,19].…”

Section: Introductionmentioning

confidence: 99%

Target, Suspect and Non-Target Screening of Silylated Derivatives of Polar Compounds Based on Single Ion Monitoring GC-MS

Gumbi

Moodley

Birungi

et al. 2019

IJERPH

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There is growing interest in determining the unidentified peaks within a sample spectra besides the analytes of interest. Availability of reference standards and hyphenated instruments has been a key and limiting factor in the rapid determination of emerging pollutants in the environment. In this work, polar compounds were silylated and analyzed with gas chromatography mass spectrometry (GC-MS) to determine the abundant fragments within the single ion monitoring (SIM) mode and methodology. Detection limits and recoveries of the compounds were established in river water, wastewater, biosolid and sediment matrices. Then, specific types of polar compounds that are classified as emerging contaminants, pharmaceuticals and personal care products, in the environment were targeted in the Mgeni and Msunduzi Rivers. We also performed suspect and non-target analysis screening to identify several other polar compounds in these rivers. A total of 12 compounds were quantified out of approximately 50 detected emerging contaminants in the Mgeni and Msunduzi Rivers. This study is significant for Africa, where the studies of emerging contaminants are limited and not usually prioritized.

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“…In order to achieve this goal, removal of redundant ions is the first vital step. Now the conventionally used methods to remove interfering ions include sample analysis replicates, , solvent extraction blank, and control sample blank, ,, which can remove the unstable interfering ions, the noise ions from analytical process, and the useless ions in sample. Zeng et al developed an ion fusion strategy to subtract the isotopic ions, adduct ions and fragment ions coming from the same compound. , To further quickly determine risk compounds, on one hand, the in-house database usually was used. ,, However, the number of compounds in such in-house databases is limited.…”

mentioning

confidence: 99%

Screening and Determination of Potential Risk Substances Based on Liquid Chromatography–High-Resolution Mass Spectrometry

Zhang

Zhou

et al. 2018

Anal. Chem.

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Nontargeted analysis is a useful strategy for the discovery of unknown risk compounds. However, how to rapidly screen and determine risk substances is still a big challenge. In this study based on high-performance liquid chromatography (HPLC)-high resolution mass spectrometry (HRMS), a strategy for the rapid screening and determination of risk substances was established. First, the distribution characteristic of every feature from HRMS in all samples was studied by the mean deviation ratio (MDR) calculation. Features with MDR more than 20 were thought to be the first match of obvious suspected substances. Second, the structure characteristics of specific classes of substances which were summarized from our in-house risk substance (IHRS) database with about 500 different additives and drugs were used to rapidly screen the unknown suspected substances with specific structure classes. To further identify the above suspected risk substances, IHRS retrieval was carried out. For the unknown features not included in IHRS database, the exclusion of endogenous substances and multiple network databases searching were first performed, and the remaining substances had to be identified with comprehensive methods. To test the usefulness of the established screening and identification method, 42 meat samples were analyzed and 6 risk substances were discovered and identified, with the usefulness of the method confirmed.

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Facilitating high resolution mass spectrometry data processing for screening of environmental water samples: An evaluation of two deconvolution tools

Cited by 25 publications

References 39 publications

Overview of Sample Preparation and Chromatographic Methods to Analysis Pharmaceutical Active Compounds in Waters Matrices

Overview of Sample Preparation and Chromatographic Methods to Analysis Pharmaceutical Active Compounds in Waters Matrices

Target, Suspect and Non-Target Screening of Silylated Derivatives of Polar Compounds Based on Single Ion Monitoring GC-MS

Screening and Determination of Potential Risk Substances Based on Liquid Chromatography–High-Resolution Mass Spectrometry

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