Summary of Study ST004080
This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR002561. The data can be accessed directly via it's Project DOI: 10.21228/M8MC3D This work is supported by NIH grant, U2C- DK119886.
See: https://www.metabolomicsworkbench.org/about/howtocite.php
This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.
| Study ID | ST004080 |
| Study Title | Revealing metabotypes of IgE-, COX-1 inhibitors- and MRGPRX2 receptor-mediated drug hypersensitivities |
| Study Summary | Despite their clinical relevance, the immunological mechanisms underlying immediate drug hypersensitivity reactions (iDHR) are unclear. This study therefore explores the metabolic endotypes (metabotypes) of IgE-, cyclooxygenase (COX)-1 inhibitor-, and Mas-related G-protein coupled receptor X2 (MRGPRX2)-mediated iDHR. Serum samples obtained from 19 patients during the acute and baseline stages of iDHR were analyzed using liquid chromatography coupled to mass spectrometry (LC-MS)-based untargeted metabolomics. Different immunological mechanisms were found to induce distinct metabotypes. The main metabolic classes implicated were amino acids, acyl carnitines, fatty acids, and lysophospholipids, such as lysophosphatidylcholines (LPC) and lysophosphatidylethanolamines (LPE). Most of these compounds decreased during the acute phase of iDHR and exhibited varying trends among the three types of iDHR. |
| Institute | Universidad CEU San Pablo |
| Department | Chemistry and Biochemistry |
| Laboratory | CEMBIO |
| Last Name | Neuhaus |
| First Name | René |
| Address | Urb. Montepríncipe, Alcorcón, Madrid, 28925, Spain |
| rene.neuhaus@ceu.es | |
| Phone | +34611042778 |
| Submit Date | 2025-07-16 |
| Raw Data Available | Yes |
| Raw Data File Type(s) | mzML |
| Analysis Type Detail | LC-MS |
| Release Date | 2025-08-19 |
| Release Version | 1 |
Select appropriate tab below to view additional metadata details:
Project:
| Project ID: | PR002561 |
| Project DOI: | doi: 10.21228/M8MC3D |
| Project Title: | Revealing metabotypes of IgE-, COX-1 inhibitors- and MRGPRX2 receptor-mediated drug hypersensitivities |
| Project Type: | Lipidomics untargeted MS |
| Project Summary: | Despite their clinical relevance, the immunological mechanisms underlying immediate drug hypersensitivity reactions (iDHR) are unclear. This study therefore explores the metabolic endotypes (metabotypes) of IgE-, cyclooxygenase (COX)-1 inhibitor-, and Mas-related G-protein coupled receptor X2 (MRGPRX2)-mediated iDHR. Serum samples obtained from 19 patients during the acute and baseline stages of iDHR were analyzed using liquid chromatography coupled to mass spectrometry (LC-MS)-based untargeted metabolomics. Different immunological mechanisms were found to induce distinct metabotypes. The main metabolic classes implicated were amino acids, acyl carnitines, fatty acids, and lysophospholipids, such as lysophosphatidylcholines (LPC) and lysophosphatidylethanolamines (LPE). Most of these compounds decreased during the acute phase of iDHR and exhibited varying trends among the three types of iDHR. |
| Institute: | Universidad CEU San Pablo |
| Department: | Chemistry and Biochemistry |
| Laboratory: | CEMBIO |
| Last Name: | Neuhaus |
| First Name: | René |
| Address: | Urb. Montepríncipe, Alcorcón, Madrid, 28925, Spain |
| Email: | rene.neuhaus@ceu.es |
| Phone: | +34611042778 |
Subject:
| Subject ID: | SU004226 |
| Subject Type: | Human |
| Subject Species: | Homo sapiens |
| Taxonomy ID: | 9606 |
Factors:
Subject type: Human; Subject species: Homo sapiens (Factor headings shown in green)
| mb_sample_id | local_sample_id | Sample source | Metabotype | Timepoint |
|---|---|---|---|---|
| SA473466 | 18_1 | Serum | COX-1 inhibitors | Acute stage |
| SA473467 | 19_1 | Serum | COX-1 inhibitors | Acute stage |
| SA473468 | 20_1 | Serum | COX-1 inhibitors | Acute stage |
| SA473469 | 21_1 | Serum | COX-1 inhibitors | Acute stage |
| SA473470 | 22_1 | Serum | COX-1 inhibitors | Acute stage |
| SA473471 | 23_1 | Serum | COX-1 inhibitors | Acute stage |
| SA473472 | 23_3 | Serum | COX-1 inhibitors | Baseline stage |
| SA473473 | 22_3 | Serum | COX-1 inhibitors | Baseline stage |
| SA473474 | 21_3 | Serum | COX-1 inhibitors | Baseline stage |
| SA473475 | 20_3 | Serum | COX-1 inhibitors | Baseline stage |
| SA473476 | 19_3 | Serum | COX-1 inhibitors | Baseline stage |
| SA473477 | 18_3 | Serum | COX-1 inhibitors | Baseline stage |
| SA473478 | 2_1 | Serum | IgE | Acute stage |
| SA473479 | 1_1 | Serum | IgE | Acute stage |
| SA473480 | 4_1 | Serum | IgE | Acute stage |
| SA473481 | 3_1 | Serum | IgE | Acute stage |
| SA473482 | 5_1 | Serum | IgE | Acute stage |
| SA473483 | 6_1 | Serum | IgE | Acute stage |
| SA473484 | 7_1 | Serum | IgE | Acute stage |
| SA473485 | 8_1 | Serum | IgE | Acute stage |
| SA473486 | 7_3 | Serum | IgE | Baseline stage |
| SA473487 | 8_3 | Serum | IgE | Baseline stage |
| SA473488 | 6_3 | Serum | IgE | Baseline stage |
| SA473489 | 4_3 | Serum | IgE | Baseline stage |
| SA473490 | 3_3 | Serum | IgE | Baseline stage |
| SA473491 | 2_3 | Serum | IgE | Baseline stage |
| SA473492 | 1_3 | Serum | IgE | Baseline stage |
| SA473493 | 5_3 | Serum | IgE | Baseline stage |
| SA473494 | 36_1 | Serum | MRGPRX2 | Acute stage |
| SA473495 | 39_1 | Serum | MRGPRX2 | Acute stage |
| SA473496 | 37_1 | Serum | MRGPRX2 | Acute stage |
| SA473497 | 38_1 | Serum | MRGPRX2 | Acute stage |
| SA473498 | 40_1 | Serum | MRGPRX2 | Acute stage |
| SA473499 | 36_3 | Serum | MRGPRX2 | Baseline stage |
| SA473500 | 37_3 | Serum | MRGPRX2 | Baseline stage |
| SA473501 | 38_3 | Serum | MRGPRX2 | Baseline stage |
| SA473502 | 40_3 | Serum | MRGPRX2 | Baseline stage |
| SA473503 | 39_3 | Serum | MRGPRX2 | Baseline stage |
| SA473504 | QC_1 | Serum | QC | QC |
| SA473505 | QC_2 | Serum | QC | QC |
| SA473506 | QC_3 | Serum | QC | QC |
| SA473507 | QC_4 | Serum | QC | QC |
| SA473508 | QC_5 | Serum | QC | QC |
| SA473509 | QC_6 | Serum | QC | QC |
| SA473510 | QC_7 | Serum | QC | QC |
| SA473511 | QC_8 | Serum | QC | QC |
| SA473512 | QC_9 | Serum | QC | QC |
| Showing results 1 to 47 of 47 |
Collection:
| Collection ID: | CO004219 |
| Collection Summary: | Two peripheral blood samples were collected from each patient at different time points using BD Vacutainer® SST™ II Advance tubes: one at the acute stage (immediately after a drug provocation test with the elicitor drug) and one at the baseline stage (at least 14 days after the drug provocation test). Serum samples were obtained by centrifuging blood samples (1200 x g, 10 min, 4°C) and stored at -80°C until analysis. |
| Sample Type: | Blood (serum) |
| Storage Conditions: | -80℃ |
Treatment:
| Treatment ID: | TR004235 |
| Treatment Summary: | All recruited patients were indicated to attend the Allergy Unit of “Hospital Central de la Cruz Roja San José y Santa Adela” (Madrid, Spain), where a drug provocation test (DPT) with the culprit drug was performed. The DPT was conducted in the hospital setting, under close medical supervision and with resuscitation equipment readily available, according to established recommendations. Each suspected drug was administered in gradually increasing doses at regular intervals until the full therapeutic dose was reached or a hypersensitivity reaction occurred. In the event of a reaction, a combination of the following treatments was administered until the DHR resolved: adrenaline (Ad), antihistamines (Ah), and corticoids (C) During the DPT, patients were closely monitored for the onset of cutaneous, mucosal, gastrointestinal and respiratory symptoms. Based on this symptomatology, patients were stratified by reaction severity according to the Brown’s classification as either mild (Grade 1) or moderate (Grade 2) DHR. |
Sample Preparation:
| Sampleprep ID: | SP004232 |
| Sampleprep Summary: | 100 μL of the acute and baseline serum samples (nIgE = 8, nCOX = 6, nMRG = 5) were deproteinized by adding 300 μL of a cold solution consisting of MeOH:EtOH (1:1, v/v, -20⁰C). Samples were then vortex-mixed, incubated on ice (20 min, 0°C) and centrifuged (16100 x g, 20 min, 4°C). Resulting supernatants were transferred to LC vials, centrifuged (2000 x g, 5 min, 15 °C) and then injected into the LC-MS system. Blank samples were prepared using the same protocol, except that serum was replaced with water. In addition, 25 μL of each serum sample were pooled to prepare the quality control (QC) samples. QC samples were processed using the same steps and injected every 3-4 samples throughout the analysis to monitor the reproducibility of the sample preparation protocol and the performance and stability of the analytical system. |
Chromatography:
| Chromatography ID: | CH005132 |
| Chromatography Summary: | Serum samples were analyzed in an untargeted approach using an Agilent 1290 Infinity II ultra-high performance liquid chromatography (UHPLC) system coupled to an Agilent 6545 quadrupole-time-of-flight mass spectrometer (QTOF-MS) (Agilent Technologies, Santa Clara, CA, USA) used in both positive and negative electrospray ionization modes (ESI(+) and ESI(-), respectively) with the following characteristics. For ESI(+) and ESI(-), 0.5 μL and 1.0 μL of the extracted samples, respectively, were injected into a Discovery® HS C18 reversed-phase column (2.1 mm × 150 mm, 3.0 μm) coupled to a compatible Discovery® HS C18 guard column (2.1 mm × 20 mm, 3.0 μm) (Supelco, Sigma Aldrich, Darmstadt, Germany), maintained at 60°C. Of note, the multisampler temperature was maintained at 4°C throughout the analysis to ensure compound stability. The mobile phases used for both ionization modes were (A) 0.1% FA in water and (B) 0.1% FA in ACN. The flow rate was set at 0.6 mL/min and the chromatographic gradient consisted of: 5% of B at 0.0 – 1.0, from 5% to 80% of B at 1.0 – 7.0, from 80% to 100% of B at 7.0 – 11.5, from 100% to 5% of B at 11.5 – 12.0. The initial conditions were restored by min 12.0 and were followed by a 3.0 min re-equilibration period, which led to a total running time of 15.0 min. |
| Instrument Name: | Agilent 1290 Infinity II |
| Column Name: | Discovery HS C18 (150 x 2.1mm, 3.0um) with a Discovery HS C18 guard column (20 x 2.1mm, 3.0um) |
| Column Temperature: | 60 |
| Flow Gradient: | 0.0 – 1.0 min: 5% B; 1.0 – 7.0 min: linear increase until 80% B; 7.0 – 11.5 min: linear increase until 100% B. Then the equipment returned to the initial conditions in 0.5 min, which were held for 3.0 min for column reconditioning. |
| Flow Rate: | 0.6 mL/min |
| Solvent A: | 100% water; 0.1% formic acid |
| Solvent B: | 100% acetonitrile; 0.1% formic acid |
| Chromatography Type: | Reversed phase |
Analysis:
| Analysis ID: | AN006753 |
| Analysis Type: | MS |
| Chromatography ID: | CH005132 |
| Has Rt: | 1 |
| Rt Units: | Minutes |
| Results File: | ST004080_AN006753_Results.txt |
| Units: | Peak area |
| Analysis ID: | AN006754 |
| Analysis Type: | MS |
| Chromatography ID: | CH005132 |
| Has Rt: | 1 |
| Rt Units: | Minutes |
| Results File: | ST004080_AN006754_Results.txt |
| Units: | Peak area |
