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Updated: Jun 7, 2026

Untargeted Metabolomics from Biological Sources Using Ultraperformance Liquid Chromatography-High Resolution Mass Spectrometry UPLC-HRMS
Published on: May 20, 2013
A novel automated pipeline to assess MR spectroscopy quality control: Comparing current standards and manual
Bodhi Beroukhim1, Skyler McComas1, Julie M Joyce1,2
1Center for Clinical Spectroscopy, Department of Radiology, Brigham and Women's Hospital, Harvard Medical School, Boston, Massachusetts, USA.
Background And Purpose:
The absence of a consensus data quality control (DQC) process inhibits the widespread adoption of MR spectroscopy. Poor DQC can lead to unreliable clinical diagnosis and irreproducible research conclusions. Currently, manual visual assessment or the standard quantitative metrics of signal-to-noise, linewidth, and model fit are used as classifiers, but these measures may not be sufficient. To supplement standard metrics, this paper proposes a novel automated DQC pipeline named Visual Evaluative Control Technology Of Resonance Spectroscopy (VECTORS).
Methods:
Manual DQC ratings were conducted on 7180 spectra obtained from 110 young adults using short-echo chemical shift imaging at 3 Tesla. Four reviewers conducted manual ratings on the presence of artifacts and location of metabolites. The ratings were labor intensive, taking over 180 hours. VECTORS was developed to quantify their DQC criteria, detecting artifacts that present as duplicate peaks, vertical shifts, and glutamine + glutamate and myoinositol peak shapes. Run on the same data using a standard laptop, VECTORS only took 2 hours.
Results:
The manual ratings were not monotonic to the standard quantitative metrics. VECTORS correctly flagged spectra that the manual ratings missed. VECTORS accurately flagged an additional 126 poor DQ spectra that consensus cutoffs of the standard quantitative metrics deemed good DQ.
Conclusion:
Standard quantitative metrics may not account for all DQC artifacts as they are not monotonic to the manual ratings. However, manual ratings are labor intensive, subjective, and irreproducible. VECTORS addresses these issues and should be used in conjunction with standard quantitative metrics.

