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For these studies, spectra of rotavirus samples were either baseline corrected using a concave rubber band algorithm (OPUS, Bruker Optics, Inc., Billerica, MA) computed with 10 iterations and 64 points or derivatized (1st derivative, 15 point, Savitzky-Golay).
EEG was downsampled to 100 Hz and baseline corrected using a 170 ms pre-stimulus interval.
The spectral regions 4.6 to 4.7 ppm (β-glucose), 3.4 to 2.9 ppm (GPC, PC, choline, and creatine), 1.8 to 0.5 ppm (lipids and lactate), and -0.1 to 0.1 ppm (TSP) were individually baseline corrected, using a linear function.
Spectra were processed using MestReNova version 9.0.1 (Mestrelab Research S.L., Santiago de Compostela, Spain) and were manually phased and baseline corrected using a Whittaker Smoother base point detection with spline fitting.
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The spectra were baseline corrected using an automated algorithm in the OPUS software and are presented in Figure 1A to highlight spot-to-spot spectral variation collected from a single substrate and to demonstrate substrate-to-substrate variation.
Prior to any neural network modelling, the SERS data were baseline corrected using an ALS smoothing algorithm technique after which SNV was performed [ 17].
Prior to any chemometric analysis, the SERS data were baseline corrected using an asymmetric least squares (ALS) algorithm and, after which, standard normal variate (SNV) normalisation was applied as detailed in Alharbi et al. [ 17].
Spectra were baseline-corrected using a segmented linear baseline joining the following frequencies: 843, 1550, 1818, 2289, 2635, 3303, and 3764 cm 1.
They were baseline-corrected using a spline approximation of the baseline at the 10%-quantile of ion intensities and employing window sizes of 500 and 50 and step sizes of 250 and 25 for the protein and lipid-focused spectra, respectively.
The normalized spectra were baseline corrected using the rubber band correction (64 points) and vector normalized using the OPUS software (version 7.0, Bruker Optics Inc., Billerica, MA).
Spectra were recorded in continuous scanning mode at 100 nm/min between 260 nm and 180 nm with 1 nm bandwidth, an accumulation of eight scans per spectrum and a response time of 1 s, and they were baseline corrected using the corresponding buffer spectrum.
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