eicCluster software, an open-source in silico tool, and on-surface syntheses, an in situ concept, both exploited for signal highlighting in high-resolution mass spectrometry to ease structure elucidation in planar chromatography

Fichou, Dimitri; Yüce, Imanuel; Morlock, Gertrud E.

doi:10.1016/j.chroma.2018.09.050

Cited by 8 publications

(2 citation statements)

References 29 publications

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“…It may provide the platform for easy mass spectra readout and processing in a facilitated workflow to automatically define target zones and to combine all possible datasets from HPTLC plates for an intelligent evaluation. For example, quanTLC for peak detection and videodensitometric quantification or superior image evaluation by artificial neural networks or powerful cluster analysis of the recorded HPTLC‐MS spectra were recently developed modern tools that are helpful for analysts in the field of TLC/HPTLC.…”

Section: Discussionmentioning

confidence: 99%

Open‐source add‐on kit for automation of zone elution in planar chromatography

Häbe

Morlock

2020

Rapid Comm Mass Spectrometry

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Rationale High‐throughput capacity, maximal efficiency and automation are missing key features for thin‐layer chromatography/high‐performance thin‐layer chromatography‐mass spectrometry (TLC/HPTLC‐MS) hyphenations. So far, commercial interfaces have been operated without an automated positioning system. Hence, a 3D‐printed, fully automated, open‐source add‐on user interface was built for elution‐head‐based TLC/HPTLC‐MS. Methods Precise plate movement, batch‐wise zone elution, and cleaning processes were automated and synchronized with MS data acquisition. The elution head cleaning was made adjustable in intensity and interval, and remaining elution solvent or particles were thoroughly blown out of the MS transfer line. An adjustable short gas beam across the elution zone was integrated to avoid contamination or leakage by released layer particles, or zone distortion by residual eluent flow when lifting the elution head. Results By clicking on zones on the chromatogram, these were selected for consecutive automated positioning below the elution head, sealing and elution. Mean spatial deviations of the positioning on 294 target zones were determined to be 160 μm for track‐wise and 190 μm for randomized zone positioning order. Reproducibility of the elution of butyl paraben zones (5.4%, 10 ng/band, n = 70) and its quantitative performance (R2 = 0.992–0.999, 5–50 ng/band) were proven. Conclusions The stand‐alone electronic system design and the compact footprint were achieved by a minimalistic positioning system and internally installed valves. The open‐source OC_manager software opened new perspectives in terms of combining MS data evaluation with previous HPTLC results. The successfully demonstrated TLC/HPTLC‐MS automation presents a highly efficient, user‐independent hyphenation for a broad range of application fields.

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Section: Discussionmentioning

confidence: 99%

Open‐source add‐on kit for automation of zone elution in planar chromatography

Häbe

Morlock

2020

Rapid Comm Mass Spectrometry

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“…eicCluster , implemented as an R package, offers unsupervised machine learning algorithms and interactive visualization tools for fast and intuitive data processing for signal highlighting in high‐resolution MS to ease structure elucidation in planar chromatography, that is, high‐performance thin‐layer chromatography . It uses preprocessing leading to intensity‐agnostic signals and t‐distributed stochastic neighbor embedding (t‐SNE) algorithm, clustering mass signals based on their similarity; even compound ions present at low intensities were separated in subclusters from background signals (in silico highlighting).…”

Section: Tools For Analytical Platformsmentioning

confidence: 99%

Tools and resources for metabolomics research community: A 2017–2018 update

Misra¹,

Mohapatra

2018

Electrophoresis

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The scale at which MS‐ and NMR‐based platforms generate metabolomics datasets for both research, core, and clinical facilities to address challenges in the various sciences—ranging from biomedical to agricultural—is underappreciated. Thus, metabolomics efforts spanning microbe, environment, plant, animal, and human systems have led to continual and concomitant growth of in silico resources for analysis and interpretation of these datasets. These software tools, resources, and databases drive the field forward to help keep pace with the amount of data being generated and the sophisticated and diverse analytical platforms that are being used to generate these metabolomics datasets. To address challenges in data preprocessing, metabolite annotation, statistical interrogation, visualization, interpretation, and integration, the metabolomics and informatics research community comes up with hundreds of tools every year. The purpose of the present review is to provide a brief and useful summary of more than 95 metabolomics tools, software, and databases that were either developed or significantly improved during 2017–2018. We hope to see this review help readers, developers, and researchers to obtain informed access to these thorough lists of resources for further improvisation, implementation, and application in due course of time.

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Planar chromatographic super-hyphenations for rapid dereplication

Morlock

2022

Phytochem Rev

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Analytical chemistry offers important tools that provide insight and step-by-step understanding. However, natural samples containing many thousands of different compounds are subject to natural variance which makes it complex for artificial intelligence and human understanding. Instead of the prevailing comprehensive separation/detection approach, a prioritization approach is discussed for dereplication that focuses on the most necessary to discover. It is extremely helpful to combine on the same surface two disciplines, i.e. chemistry for separation of mixtures and biology for detection of biological effects, to filter out and prioritize the important compounds that then need to be identified. Complex mixtures are separated in parallel with imaging high-performance thin-layer chromatography, detected non-targeted with planar multiplex bioassays to prioritize compounds and elute the important ones to orthogonal column chromatography−diode array detection−high-resolution mass spectrometry for further characterization. Super-hyphenations reduce thousands of compounds to a manageable number of important active compounds. Its potential lies not only in the prioritization of compounds, but also detection of unknown compounds that were not previously the focus of analysts. An image is worth a thousand words and an effect image even more so. On-surface multiplex bioassays enable the differentiation of opposing signals/effects of compounds in a complex natural sample, which only makes understanding possible. On-surface metabolization enables the study of any changes in the effects through digestion or de-/toxification (S9 liver system). By these new tools applied on the same surface, the mechanisms of action of complex mixtures can be better understood. The latest open-source 2LabsToGo system combines the chemistry and biology laboratory in a miniaturized system developed for wider use of this innovative technique.

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eicCluster software, an open-source in silico tool, and on-surface syntheses, an in situ concept, both exploited for signal highlighting in high-resolution mass spectrometry to ease structure elucidation in planar chromatography

Cited by 8 publications

References 29 publications

Open‐source add‐on kit for automation of zone elution in planar chromatography

Open‐source add‐on kit for automation of zone elution in planar chromatography

Tools and resources for metabolomics research community: A 2017–2018 update

Planar chromatographic super-hyphenations for rapid dereplication

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