Mass Spectrometry Applications for Environmental Analysis

Význam tématu

Water resources worldwide are increasingly contaminated by trace levels of pharmaceuticals (PhACs), personal care products (PCPs), pesticides and their metabolites. These compounds enter rivers and drinking‐water sources via wastewater treatment plant discharges, agricultural runoff and illicit disposal, posing potential risks to ecosystems and human health. Efficient monitoring methods are essential to assess their occurrence, evaluate treatment efficacy and guide process upgrades.

Cíle a přehled studie / článku

This summary reviews a range of advanced liquid‐ and gas‐chromatography–mass spectrometry (LC–MS and GC–MS) techniques for rapid screening, quantitation and confirmation of emerging contaminants in water. It covers direct analysis in real time (DART) coupled to Orbitrap high‐resolution mass spectrometry, online solid‐phase extraction (SPE) with benchtop high‐resolution MS, fast LC‐MS/MS with large‐volume injections, and high‐resolution full‐scan methods for both targeted and non‐targeted screening. The goals are to maximize throughput, minimize sample prep and achieve ppt‐level sensitivity across diverse compound classes.

Použitá metodika a instrumentace

• Sample preparation

• DART direct ionization without pre‐treatment for rapid pesticide screening in water.
• Online SPE using EQuan MAX or automated high‐throughput LC systems to inject 1–20 mL water directly onto loading columns.
• Conventional SPE (HLB cartridges) for pharmaceuticals, personal care and pesticide panels, with elution in organic solvent and reconstitution.

• Chromatography

• Reversed‐phase and mixed‐mode LC columns (C18, PFP, Hypercarb, Trinity Q1) for retention across wide polarity ranges.
• Fast‐LC gradients (3–6 min) optimized for high sample throughput.
• Divert valves to avoid early‐eluting peak distortion from stronger solvents.
• Two‐dimensional LC for challenging compounds like glyphosate and AMPA (IC–MS/MS).

• Mass spectrometry

• High‐resolution accurate mass (HRAM) Orbitrap platforms (Exactive, Q Exactive) for full‐scan and all‐ion fragmentation screening.
• Triple‐quadrupole MS/MS (TSQ Quantum Access, TSQ 8000) in selected‐reaction monitoring (SRM) mode for quantitative determinations.
• Heated electrospray ionization (HESI) and APCI sources selected by compound class (APCI favored for nonpolar steroids, ESI for polar analytes).

Použitá instrumentace

• Thermo Scientific™ Orbitrap™ mass spectrometers (Exactive, Q Exactive)
• Thermo Scientific™ TSQ™ triple‐quadrupole mass spectrometers (Quantum Access, TSQ 8000)
• Thermo Scientific™ DART™ source and Thermo Scientific™ IonSense™ DART‐SVP
• Thermo Scientific™ EQuan MAX online SPE system
• Thermo Scientific™ Accela™, Surveyor™ and UltiMate™ HPLC/UHPLC systems
• Thermo Scientific™ Dionex™ IC systems (ICS 3000) with anion‐exchange columns and suppressors
• Thermo Scientific™ TraceFinder™, ExactFinder™ and SIEVE™ data‐processing software

Hlavní výsledky a diskuse

• DART-Orbitrap enabled pesticide identification at ng/mL levels in <1 min with mass accuracy <1 ppm and minimal sample prep.
• Fast LC‐MS/MS with large‐volume injections (up to 20 mL) using divert valves provided ppt‐level LOQs for early‐eluting pesticides with good linearity and RSD <15%.
• Online SPE‐Orbitrap workflows detected multiple antibiotics and PPCPs at low pg/mL levels with LODs down to 0.05 ng/L and recoveries 72–94%.
• High‐resolution full‐scan/analyte‐specific all‐ion fragmentation data allowed simultaneous targeted quantitation and non‐targeted screening of >300 pesticides or PPCPs using Timed‐SRM or XIC approaches.
• Data‐mining with ExactFinder, TraceFinder and SIEVE enabled retrospective candidate extraction, isotopic pattern matching, fragment confirmation and ChemSpider elemental formula searching for unknowns.

Přínosy a praktické využití metody

The methods achieve high sensitivity and specificity while minimizing labor and solvent use. Online SPE and fast LC protocols reduce turnaround by threefold compared to offline methods. HRAM instruments facilitate the detection of unknowns and coeluting isobars, enhancing confidence in trace analysis for environmental monitoring, QA/QC and regulatory compliance.

Budoucí trendy a možnosti využití

• Expansion of compound libraries for non‐target screening of emerging contaminants.
• Automated data‐mining pipelines combining fragment libraries and machine‐learning models to predict unknown structures.
• Integration of in‐line sample‐cleanup modules (e.g., micro‐SPE, turbulent flow) with HRAM platforms for real‐time monitoring.
• Coupling with high‐throughput UHPLC methods and multiplexed MS detectors for ultra‐fast screening.

Závěr

A suite of advanced LC‐MS and GC‐MS workflows, employing DART‐Orbitrap, online SPE‐Orbitrap, fast LC‐MS/MS and AP/ESI‐TripleQuad, provides a comprehensive toolbox for environmental analysis of pesticides, PPCPs and PhACs. These methods deliver ppt‐ to ng/mL sensitivity, robust quantitation, rapid turnaround and the ability to detect unknowns, positioning them for routine water‐quality monitoring and research applications.

Reference

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