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Fig. 3 in Assessing specialized metabolite diversity of Alnus species by a digitized LC-MS/MS data analysis workflow
Fig. 3. MS2LDA-driven substructural annotation of diarylheptanoids of Alnus species. Integrated with GNPS library matching and NAP in silico annotation, diarylheptanoid-related Mass2Motifs 41, 49, 72, and 81 could be characterized and correlated with specific substructures of diarylheptanoid aglycones. Scaffold diversity within diarylheptanoid molecular families A, D, and I were revealed by mapping these Mass2Motifs on the molecular network with different colors. (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)
Fig. 1 in Assessing specialized metabolite diversity of Alnus species by a digitized LC-MS/MS data analysis workflow
Fig. 1. LC–MS base peak ion (BPI) chromatograms of 15 Alnus extracts. Gaps between chromatogram were added to visualize their difference, so y-axis values do not equal to the absolute intensities.
Fig. 2 in Assessing specialized metabolite diversity of Alnus species by a digitized LC-MS/MS data analysis workflow
Fig. 2. The MS/MS spectral network of specialized metabolites contained in the bark, twigs, leaves, and fruits of A. japonica, A. firma, A. hirsuta, and A. hirsuta var. sibirica. Spectral nodes are colored according to the mean precursor ion intensity per different plant parts: bark, twigs, leaves, and fruits. Molecular families A–I are highlighted.
The New LC-MS/MS Method for Determination of Unbound Tacrolimus in Plasma
ClinicalTrials.gov study NCT04657562. IPD Sharing: YES. Countries: 1. Publications: 24.
Primary Aldosteronism LC-MS/MS-specific Cutoffs
ClinicalTrials.gov study NCT05959863. IPD Sharing: NO. Countries: 1. Publications: 6.
Data from: Novel insights into relationships between egg corticosterone and timing of breeding revealed by LC-MS/MS
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Data from: Liquid chromatography-mass spectrometry (LC-MS) data of a multi-epitope peptibody with bFGF/VEGFA
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Data from: A highly sensitive LC-MS/MS method to determine novel Bruton's tyrosine kinase inhibitor spebrutinib: application to metabolic stability evaluation
Spebrutinib (SBT) is a Bruton's tyrosine kinase inhibitor. SBT is currently in phase II and phase I clinical trials for the management of rheumatoid arthritis and chronic lymphocytic leukaemia, respectively. We developed and validated a liquid chromatography tandem mass spectrometry analytical method to quantify SBT and investigate its metabolic stability. SBT and the naquotinib as internal standard were isocratically eluted on a C18 column. The linearity of the developed method is 5-500 ng/mL (r2≥ 0.9999) in the human liver microsomes (HLMs) matrix. Good sensitivity was approved by the very low limit of detection (0.39 ng/mL). Inter- and intra- assay accuracy values of -1.41 to 12.44 and precision values of 0.71 to 4.78%, were obtained. SBT was found to have an in vitro half-life (82.52 min) and intrinsic clearance (8.4 µL/min/mg) as computed following its incubation with HLMs. The latter finding, hypothesize that SBT could be deliberately expelled from the body unlike other related tyrosine kinase inhibitors. So, drug plasma level and kidney function should be monitored because of potential bioaccumulation. To the best of our knowledge, this is considered the first analytical method for SBT quantification using LC-MS/MS with application to metabolic stability evaluation.
LC-MS data on KSHV
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LC-MS analysis raw data of DTX3L-mediated enzymatic conjugation of ubiquitin with various nucleotide substrates
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Enzymatic, LC-MS/MS, crystallography and SAXS data of AKR1B1
<p>Enzymatic, mass spectrometry, crystallography and SAXS data of AKR1B1</p>
The Acetylomics LC-MS raw data
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Orbitrap LC-MS/MS data for phage nucleosides
<p>These are files containing LC-MS/MS data for phage T4 and phage SPO1 nucleosides. Phage SPO1 data are in files prefixed ORB59709, and T4 data are in files prefixed with ORB59710. The .RAW files are Thermo .raw files obtained after tandem mass spectrometry, and were converted to .mgf format using MSConvert 3.0.22031 (a component of the Proteowizard open source mass spectrometry bioinformatics software package) under generic default presets for .mgf file extraction.</p> <p>Also included are our mass and charge lists for known nucleosides, known charged adducts, and known neutral adducts.</p> <p>File list: </p> <p>ORB59709.RAW = Raw SPO1 data<br> ORB59709.mgf = Processed SPO1 data<br> ORB59710.RAW = Raw T4 data<br> ORB59710.mgf = Processed T4 data</p> <p>Mass_lists_Nucleosides.csv = Masses and charges of known nucleosides<br> Mass_lists_Charged_adducts.csv = Masses and charges of common charged adducts<br> Mass_lists_Neutral_adducts.csv = Masses of common neutral adducts</p> <p> </p>
Preparation of Deuterium-Labeled Armodafinil by Hydrogen–Deuterium Exchange and Its Application in Quantitative Analysis by LC-MS
<p>Armodafinil, the R enantiomer of modafinil, was approved in 2007 by the US Food and<br> Drug Administration as a wake-promoting agent for excessive sleepiness treatment. Due to its<br> abuse by students and athletes, there is a need of its quantification. Quantitative analysis by liquid<br> chromatography-mass spectrometry, however, though very common and sensitive, frequently cannot<br> be performed without isotopically labeled standards which usually have to be specially synthesized.<br> Here we reported our investigation on the preparation of deuterated standard of armodafinil based<br> on the simple and inexpensive hydrogen–deuterium exchange reaction at the carbon centers. The<br> obtained results clearly indicate the possibility of introduction of three deuterons into the armodafinil<br> molecule. The introduced deuterons do not undergo back exchange under neutral and acidic<br> conditions. Moreover, the deuterated and non-deuterated armodafinil isotopologues revealed coelution<br> during the chromatographic analysis. The ability to control the degree of deuteration using<br> different reaction conditions was determined. The proposed method of deuterated armodafinil<br> standard preparation is rapid, cost-efficient and may be successfully used in its quantitative analysis<br> by LC-MS.</p>
LC-MS/MS 25(OH)D Status in a Large Cohort
ClinicalTrials.gov study NCT03388203. IPD Sharing: NO. Countries: 0. Publications: 7.
Data from: A highly sensitive LC-MS/MS method to determine novel Bruton's tyrosine kinase inhibitor spebrutinib: application to metabolic stability evaluation
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Raw Data of LC-MS on Culex pipiens pallens after selection to three insecticide
<p><span><b>Abstract</b></span></p> <p><b>Background: </b></p> <p>Mosquito control based on chemical insecticides is considered as an important element of the current global strategies for the control of mosquito-borne diseases. Unfortunately, the development of insecticide resistance of important vector mosquito species jeopardizes the effectiveness of insecticide-based mosquito control. In contrast to target site resistance, other mechanisms are far from being fully understood.</p> <p><b>Methods: </b></p> <p>Global protein profiles among cypermethrin-resistant, propoxur-resistant, dimethyl-dichloro-vinyl-phosphate (DDV)-resistant and susceptible strain of <i>Culex pipiens pallens</i> were obtained and proteomic differences were evaluated by using isobaric tags for relative and absolute quantification (iTRAQ) labeling coupled with liquid chromatography/tandem mass spectrometric (LC-MS/MS) analysis.</p> <p><b>Results: </b></p> <p><span>A susceptible strain of <i>Cx. pipiens pallens</i> showed elevated resistance levels to after 25 generations of insecticide selection, through iTRAQ data analysis detected 2,502 proteins, of which <span>1,513</span> were differentially expressed in insecticide-selected strains compared to the susceptible strain. Finally, midgut differential protein expression profiles were analyzed, and 62 proteins were selected for verification of differential expression using iTRAQ and parallel reaction monitoring strategy, respectively.</span></p> <p><b>Conclusions</b></p> <p>iTRAQ profiles of adaptation selection to three insecticide strains combined with midgut profiles revealed that multiple insecticide resistance mechanisms operate simultaneously in resistant insects of <i>Cx. pipiens pallens</i>. Significant molecular resources were developed for <i>Cx. pipiens pallens</i>, potential candidates were involved in metabolic resistance and reducing penetration or sequestering insecticide. Future research that is targeted towards RNA interference of the identified metabolic targets, such as cuticular proteins, cytochrome P450s, glutathione S-transferases and ribosomal proteins proteins and biological pathways (<span>drug metabolism - cytochrome P450</span><span>, </span><span>metabolism of xenobiotics by cytochrome P450</span><span>,</span> oxidative phosphorylation, ribosome) could lay the foundation for a better understanding of the genetic basis of insecticide resistance in <i>Cx. pipiens pallens</i>.</p>
Figure 4 from: Logoyda L, Piponski M, Kovalenko S, Dutchak O, Denefil O, Soroka Y, Pidruchna S, Popovych D, Susla O (2021) Method development for the quantitative determination of captopril from Caco-2 cell monolayers by using LC-MS/MS. Pharmacia 68(1): 61-67. https://doi.org/10.3897/pharmacia.68.e52077
Figure 4 The calibration curve of captopril.
Figure 3 from: Logoyda L, Piponski M, Kovalenko S, Dutchak O, Denefil O, Soroka Y, Pidruchna S, Popovych D, Susla O (2021) Method development for the quantitative determination of captopril from Caco-2 cell monolayers by using LC-MS/MS. Pharmacia 68(1): 61-67. https://doi.org/10.3897/pharmacia.68.e52077
Figure 3 Typical multiple reaction monitoring chromatograms of captopril.
Figure 2 from: Logoyda L, Piponski M, Kovalenko S, Dutchak O, Denefil O, Soroka Y, Pidruchna S, Popovych D, Susla O (2021) Method development for the quantitative determination of captopril from Caco-2 cell monolayers by using LC-MS/MS. Pharmacia 68(1): 61-67. https://doi.org/10.3897/pharmacia.68.e52077
Figure 2 Gradient curve.
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.