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With Xcalibur, analyte detection was based on peaks present in extracted ion chromatograms using the exact mass ±5 ppm in a retention time window of the database retention time, ±30 s.
With ToxID, analyte detection was done fully automated by the software and based on the presence of the exact mass (±5 ppm) in a scan within a given time window (the database retention time, ±30 s).
Analyte detection was based on extraction of the exact mass (±5 ppm) of the major adduct ion at the database retention time ±30 s and the presence of a second diagnostic ion.
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The database contains retention time indexes from compounds which were identified in indoor air samples at NILU on exact the same analytical system over the last 20 years.
Metabolites were annotated using an in-house metabolite database containing retention time information, MS spectra (EI for GC-MS data), MS/MS spectra (LC-MS) and accurate mass data (LC-MS) of reference substances.
These compounds were annotated by tandem mass spectral (MS/MS) database matching and retention time range filtering.
For building a reliable retention time database or even predicting retention times for other FAHFAs, a larger range of authentic reference standards would be needed.
Fatty acids were identified as their methyl esters by three means: (i) by searching potential structures from NIST MS Search 2.0 database, (ii) by comparing retention time of peaks with those of reference compounds eluted under the same chromatographic conditions, (iii) by comparing their mass spectra with those of authentic standards.
The criteria for identification were over 80% confidence match from the mass spectra library and a match to the retention time database within 5 seconds of relative retention together with a manual check of the retrieved mass spectrogram against the library mass spectrogram.
Korytár et al. [ 29] recently published a retention time database for 126 PBDE congeners using seven different capillary columns with varying film thicknesses (Table 2).
For this purpose, an analyte database including the characteristic retention time and ion mobility for the identification of the detected signals by comparison has to be provided.
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