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The unknown peaks were tentatively identified based on their t R and mass spectrum comparison with literatures and quantified from the calibration curve of similar standard compounds (Table 5).
The complete mass spectrum comparison of serum samples between LC and non-LC groups is listed in Figure 2. A total of 235 peaks with m/z between 800 and 10000 Da were obtained from the 162 serum samples.
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Qualitative analysis was based on retention indexes, mass spectra comparison with data in the literature and mass spectral libraries, and comparison of the mass spectra to those of the commercially available compounds.
Compounds were annotated by retention index and mass spectra comparison to a user-defined spectra library.
Peaks were identified or annotated based on retention indices (RIs) and the reference mass spectra comparison to the Golm Metabolome Database (GMD) [ 30] and our in-house spectral library.
Peak identification was based on retention time and mass spectra comparisons with authenticated standards, well-characterized aromatic fractions of a coal tar and crude oil, and published reports (e.g., Kruge, 2000, and references therein).
The non-IPR structure of the chromatographically isolated C64 species was unambiguously identified by its HPLC retention time, UV absorption and mass spectrum by comparison with the reference material C3v- 1911C64H4 C3v- 1911C64H4
Sesquiterpenes were identified by relative retention index, mass spectrum, and comparison with standards.
Peak assignments were performed using mass spectra interpretation, comparison with mass spectral libraries (NIST 2.0), and with published mass spectra.
Identification of compounds was performed, based on the retention time and mass spectra in comparison with those of standards from ChemStation Library Search Wileyy 275.L).
ABA and its derivatives were identified based on mass spectra and/or comparison with commercial standards.
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