The raw data (free induction decays (FIDs)) for all spectra, and the fitted compound data for the polar extracts (vide infra), are available through the NEBC file store [ 84] (EnvBase accession number [EGCAT:4024]).
The fitted compound concentrations are available in Additional file 12.
Calibration curves were calculated from the calibration samples, prepared in the same oMM medium as all the samples, and curve fitting for each compound resulted in fits with R values of 0.999.
Given this, it was not possible to fit individual compound concentrations as for the polar compound data, and so we used a different approach for data analysis.
All parameters of a given compound were fitted simultaneously, except for carbaryl and 4-nitro-benzyl-chloride where the uptake rate constant needed to be kept fixed at the value from a previous study in order to achieve a good fit.
Although the PI4KA variants fitted a compound recessive model, we also searched for variants that fitted with other models such as simple recessive and de novo (with presumed parental germline mosaicism).
Similarly to other software packages, RosettaLigand scores each candidate compound for its energetic fit to its binding site.
On the basis of the literature, citalopram was assumed to bind in the S1 site and was therefore used as the reference compound for an induced-fit docking in an effort to expand the S1 pocket.
The expression of GFP in F1 embryos was observed under a compound microscope fitted for epifluorescence (Axio imager M2; Carl Zeiss, Germany) and photographed using an attached digital microscope camera (Axiocam; Carl Zeiss, Germany).
When the fitted slope β'j for compound j is not far from 1, RA will be an acceptable normalization method for reducing error variances.
Ag nanoparticles decrease the photocurrent in buffer solution but increase the photocurrent response to organic compounds, which is fit for electrochemical detection of organic compounds due to the low background photocurrent and high photocurrent response.
