ArticleRapid communications in mass spectrometry : RCM2026
Automated Near Real-Time QC for LC-HRMS.
Article in Rapid communications in mass spectrometry : RCM, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
rationaleThe quality of analytical measurements is typically evaluated after completion of the entire, or possibly multiple, measurement batch(es). Automated, near real-time quality control (QC) during LC-HRMS acquisition can prevent reruns and sample loss by flagging issues as they occur. Functionality was evaluated by retrospective application to 5 years of river-water surveillance.
methodsWe present a modular MATLAB workflow that tracks isotopically labelled internal standards for peak height, retention time and mass error against rolling, method-specific expectations; applies multivariate statistical process control (MSPC; PCA with Hotelling's T
resultsIn a high-voltage power-supply failure, 25/25 injections were flagged due to abnormal intensity patterns; during an organic-pump malfunction, 17/25 were flagged for retention drift up to and beyond the extraction window; and during an air-conditioning (AC) outage, MSPC detected mass error anomalies even when the ±10 ppm univariate limit was not breached. MSPC closely agreed with univariate thresholds: 95.7% of samples flagged by univariate rules were also flagged by MSPC (≈4.3% Type II), while 92.5% of MSPC-flagged samples violated at least one univariate rule (≈7.5% Type I).
conclusionThese capabilities enable immediate detection, triage and documentation of performance excursions, support proactive maintenance (e.g., column aging or pump delivery issues), minimise downtime and safeguard precious samples. Although showcased on a specific LC-HRMS setup and matrix, the workflow is instrument-agnostic and broadly applicable to internal-standardised LC-HRMS methods.
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