Metabolite Differentiation and Discovery Lab (MeDDL): A New Tool for Biomarker Discovery and Mass Spectral Visualization

Grigsby, Claude C.; Rizki, Mateen M.; Tamburino, Louis A.; Pitsch, Rhonda L.; Shiyanov, Pavel; Cool, David R.

doi:10.1021/ac100034u

Cited by 22 publications

(18 citation statements)

References 20 publications

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“…The raw GC-MS data files were converted to "computable document format (CDF)" files that were subsequently imported to the Metabolite Differentiation and Discovery Lab (MeDDL), 27 a metabolite profiling software solution adapted for GC-MS data where the values of the peak heights for the base ions of the chloroprene dimers and other compounds were obtained after registration and alignment of the peaks detected in the GC-MS data. A detailed description is available elsewhere.…”

Section: Discussionmentioning

confidence: 99%

Dimerization Products of Chloroprene are Background Contaminants Emitted from ALTEF (Polyvinylidene Difhioride) Gas Sampling Bags

et al. 2017

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Gas sampling bags have been used for collecting air samples. Tedlar bags are most commonly used, but bleed background chemicals such as N,N-dimethylacetamide and phenol. It is often necessary to remove the contaminant by flushing the bags with pure nitrogen or air. In this study, we identified four chloroprene dimerization products as background contaminants emitted from ALTEF bags that are made of a proprietary polyvinylidene difluoride (PVDF). No monomer chloroprene was detected in the bags analyzed. All of the dimers gradually increased once bags were filled with nitrogen due to diffusion from the bag surface. Flushing the bags with nitrogen reduced their concentrations, but was not effective for removing the contaminants. When the bags that had been flushed with nitrogen 5 times were left for 24 h, they increased again, indicating that the dimers were constantly emitted from the ALTEF bag surface. To our knowledge, these compounds have never been demonstrated in ALTEF or other PVDF bags. Our finding indicates that ALTEF might be incorporated with Neoprene (chloroprene-based polymer) during its manufacturing process.

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Section: Discussionmentioning

confidence: 99%

Dimerization Products of Chloroprene are Background Contaminants Emitted from ALTEF (Polyvinylidene Difhioride) Gas Sampling Bags

et al. 2017

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“…2,4-5 Analysis of GC-MS data for differential metabolite profiling [6][7] and other techniques have facilitated biomarker discovery of volatiles in exhaled breath. These substances include gases such as nitric oxide, oxygen, and carbon monoxide, as well as a multitude of volatile organic compounds (VOCs).…”

Section: Breath-based Biomarkers For Use In Human Health and Performamentioning

confidence: 99%

Portable Breath Monitoring: A New Frontier in Personalized Health Care

Hunter

Dweik

Makel

et al. 2016

Electrochem. Soc. Interface

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Smart systems that can monitor a patient's health, assist in remote assessment by a health care provider, and improve the patient's quality of life with limited intrusion and decreased costs is one aspect of a more interconnected world composed of distributed intelligent systems. Breath analysis techniques offer a potential revolution in health care diagnostics, especially if portable breath monitoring systems that can be used outside of a clinical setting can be developed. This article provides a brief overview of the motivation for breath monitoring, possible components of portable breath monitoring systems, and provides an example of this approach.

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“…In this work, we demonstrate the value of visualizing all mass spectral intensity data as they relate to one another in chromatographic space with essentially no preprocessing of the data. Spectral profile visualization has been examined in the intensity dimension in other pieces of software [1–5], but to date has apparently been done only for single replicates. Our approach differs in that we evaluate a number of spectra simultaneously.…”

Section: Introductionmentioning

confidence: 99%

Comprehensive Analysis of LC/MS Data Using Pseudocolor Plots

Crutchfield

Olson

Gourgari

et al. 2013

J. Am. Soc. Mass Spectrom.

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We have developed new applications of the pseudocolor plot for the analysis of LC/MS data. These applications include spectral averaging, analysis of variance, differential comparison of spectra, and qualitative filtering by compound class. These applications have been motivated by the need to better understand LC/ MS data generated from analysis of human biofluids. The examples presented use data generated to profile steroid hormones in urine extracts from a Cushing’s disease patient relative to a healthy control, but are general to any discovery-based scanning mass spectrometry technique. In addition to new visualization techniques, we introduce a new metric of variance: the relative maximum difference from the mean. We also introduce the concept of substructure-dependent analysis of steroid hormones using precursor ion scans. These new analytical techniques provide an alternative approach to traditional untargeted metabolomics workflow. We present an approach to discovery using MS that essentially eliminates alignment or preprocessing of spectra. Moreover, we demonstrate the concept that untargeted metabolomics can be achieved using low mass resolution instrumentation.

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Metabolite Differentiation and Discovery Lab (MeDDL): A New Tool for Biomarker Discovery and Mass Spectral Visualization

Cited by 22 publications

References 20 publications

Dimerization Products of Chloroprene are Background Contaminants Emitted from ALTEF (Polyvinylidene Difhioride) Gas Sampling Bags

Dimerization Products of Chloroprene are Background Contaminants Emitted from ALTEF (Polyvinylidene Difhioride) Gas Sampling Bags

Portable Breath Monitoring: A New Frontier in Personalized Health Care

Comprehensive Analysis of LC/MS Data Using Pseudocolor Plots

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