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Xcalibur data

Manufactured by Thermo Fisher Scientific
Sourced in United States

Xcalibur data is a software solution that enables the acquisition, analysis, and management of mass spectrometry data. It provides a comprehensive platform for instrument control, data processing, and reporting.

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Lab products found in correlation

2 protocols using xcalibur data

1

ESI-MS Analysis of EG Extract

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The chemical constituents in EG ethanolic extract were analyzed by ESI-MS [54 (link)] using a linear trap (LTQ) mass spectrometer–coupled electrospray ion source (Thermo Scientific, Waltham, MA, U.S.A.), which was associated with the Xcalibur data-processing system. The spray ionization voltage was 4 kV in positive ion detection mode. The capillary temperature was 200 °C, the capillary voltage was 35 V, and the tube lens voltage of the LTQ-MS was 110 V. The EG extract was dissolved in extractant (ethanol:water = 60%:40%), diluted to 1 ppm solution (used as a spray reagent), and then filtered. A 2 μL/min flow rate was applied to the 1 ppm spray reagent to pass through a quartz capillary tube. The spray solvent became charged reagent droplets in an electric field with a 0.6 MPa nitrogen sheath gas flow, which was followed by the desolventization to generate ions for subsequent MS analysis. The mass spectral scanning range was m/z 50 to 1000. The width of the parent ion isolation was 1.0–1.2 Da, and the collision energy was 15–40%.
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2

Exclusion List Generation for DDA

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An exclusion list of background ions was generated using the AcquireX workflow of Xcalibur data-acquisition software (Thermo Fisher Scientific), by analyzing an ultrapure water sample. The exclusion list contains the exact mass, retention window, and intensity (exclusion override factor = 3) of the excluded background ions. DDA was performed for the top 6–8 most intense ions per full scan. Dynamic exclusion was used to prevent redundant acquisition of MS2 spectra for a selected precursor ion for 10 seconds, when two MS2 spectra were acquired within 20 seconds, resulting in a total of three DDA data runs per polarity. A mass tolerance of 5 ppm was used for the exclusion list and dynamic exclusion.
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