Data on a synthetic farm population of the German federal state of North Rhine-Westphalia.

Farm-scale and agent-based models draw typically on detailed and preferably spatially explicit single farm data. Data protection standards however restrict or exclude their access, as for example in Germany. We provide data on a synthetic farm population of the German federal state of North Rhine-Westphalia, mainly based on the German Farm Structure Survey 2016 and plot specific crop data from 2019/2020. The population is derived from farm typology at administrative unit level to which the observed plots are allocated afterwards. The data contains 25,858 farms and covers 1.3 million ha of agricultural land, provided at plot scale in a geospatial vector and at farm scale in tabular format. For each plot, the managing farm (including the estimated farm's location), the number of livestock, the cultivated crop, as well as the corresponding administration units are indicated. Furthermore, spatial data such as yield information, soil characteristics, as well as monitoring data on environmental status are attached. The provided data allows for diverse analysis on the farm population in the federal state of North Rhine-Westphalia with farm, agent-based or different bio-physical models. Furthermore, it can serve as a test data set for models which require detailed and spatially explicit farm data.

Rapid etiological classification of meningitis by NMR spectroscopy based on metabolite profiles and host response.

Bacterial meningitis is an acute disease with high mortality that is reduced by early treatment. Identification of the causative microorganism by culture is sensitive but slow. Large volumes of cerebrospinal fluid (CSF) are required to maximise sensitivity and establish a provisional diagnosis. We have utilised nuclear magnetic resonance (NMR) spectroscopy to rapidly characterise the biochemical profile of CSF from normal rats and animals with pneumococcal or cryptococcal meningitis. Use of a miniaturised capillary NMR system overcame limitations caused by small CSF volumes and low metabolite concentrations. The analysis of the complex NMR spectroscopic data by a supervised statistical classification strategy included major, minor and unidentified metabolites. Reproducible spectral profiles were generated within less than three minutes, and revealed differences in the relative amounts of glucose, lactate, citrate, amino acid residues, acetate and polyols in the three groups. Contributions from microbial metabolism and inflammatory cells were evident. The computerised statistical classification strategy is based on both major metabolites and minor, partially unidentified metabolites. This data analysis proved highly specific for diagnosis (100% specificity in the final validation set), provided those with visible blood contamination were excluded from analysis; 6-8% of samples were classified as indeterminate. This proof of principle study suggests that a rapid etiologic diagnosis of meningitis is possible without prior culture. The method can be fully automated and avoids delays due to processing and selective identification of specific pathogens that are inherent in DNA-based techniques.

Metabolites from the endophytic fungus Xylaria sp. PSU-D14.

Glucoside derivatives, xylarosides A (1) and B (2), were isolated from the broth extract of the endophytic fungus Xylaria sp. PSU-D14 along with two known compounds, sordaricin (3) and 2,3-dihydro-5-hydroxy-2-methyl-4H-1-benzopyran-4-one (4). The structures were assigned by spectroscopic methods. Sordaricin (3), one of the known metabolites, exhibited moderate antifungal activity against Candida albicans ATCC90028 with a MIC value of 32 microg/ml.

Noniosides E - H, new trisaccharide fatty acid esters from the fruit of Morinda citrifolia (Noni).

Four new trisaccharide fatty acid esters named noniosides E - H ( 4 - 7) were isolated from the fruit of Morinda citrifolia (Noni) by a combination of Sephadex LH-20, high-speed countercurrent chromatography (HSCCC) and semipreparative HPLC. Their structures were elucidated by high resolution mass spectrometry and 1D- and 2D-NMR as 2,6-di- O-(beta-D-glucopyranosyl)-1-O-hexanoyl-beta-D-glucopyranose (4), 2,6-di-O-(beta-D-glucopyranosyl)-1-O-decanoyl-beta-D-glucopyranose (5), 2-O-(6-O-octanoyl-beta-D-glucopyranosyl)-6-O-(beta-D-glucopyranosyl)-1-O-octanoyl-beta-D-glucopyranose (6), and 2-O-(6-O-hexanoyl-beta-D-glucopyranosyl)-6-O-(beta-D-glucopyranosyl)-1-O-octanoyl-beta-D-glucopyranose or 2-O-(6-O-octanoyl-beta-D-glucopyranosyl)-6-O-(beta-D-glucopyranosyl)-1-O-hexanoyl-beta-D-glucopyranose (7), respectively. In addition, an HPLC-MS analysis of a methanolic extract of the fruit powder revealed the presence of further derivatives including new disaccharide and trisaccharide esters with fatty acid residues of various lengths.

High-resolution capillary tube NMR. A miniaturized 5-microL high-sensitivity TXI probe for mass-limited samples, off-line LC NMR, and HT NMR.

A new triple-resonance (TXI) (1H, 13C, 15N) high-resolution nuclear magnetic resonance (NMR) capillary probe with 2.5-microL NMR-active sample volume (V(obs)) was built and tested for applications with mass- and volume-limited samples and for coupling of microbore liquid chromatography to NMR. This is the first microliter probe with optimized coil geometry for use with individual capillary tubes with an outer diameter of 1 mm. The 90 degree pulse lengths of the 1-mm microliter probe were below 2 micros for proton, below 8 micros for carbon, and below 20 micros for nitrogen, and a spectral line width at signal half-height below 1 Hz was obtained. Compared to a conventional 5-mm probe, the new 600-MHz 1-mm TXI microliter probe with z-gradient shows an increase in mass sensitivity by a factor of 5, corresponding to a 25-fold reduction in measuring time. The consumption of costly deuterated solvent is reduced by at least 2 orders of magnitude. The 1-mm TXI microliter probe with z-gradient allows the measurement of one-dimensional 1H NMR and two-dimensional heteronuclear NMR spectra with a few nanomoles (micrograms) of compound with high sensitivity, speed, and quality. This is a breakthrough for discrete sample NMR spectroscopy with paramount importance for structure elucidation in natural compound chemistry and metabolic research. It offers also advantages for linking chromatographic methods to NMR in a nindustrial environment. Capillary tube NMR may find new applications in areas where high sample throughput is essential, e.g., in the quality control of large sample arrays from parallel chemistry, screening, and compound depositories. It has the potential to increase the sample throughput by 1 order of magnitude or more if new hardware for fast sample handling and exchange becomes available.

Millisecond Time Resolved Photo-CIDNP NMR Reveals a Non-Native Folding Intermediate on the Ion-Induced Refolding Pathway of Bovine α-Lactalbumin.

Aspects of the structure of the intermediate populated after 200 ms in the Ca2+ -induced refolding of α-lactalbumin have been derived by time-resolved photo-CIDNP NMR methods. Refolding at constant denaturant concentration was initiated by laser-induced ion release from photolabile chelators. The NMR data demonstrated that part of the polypeptide chain in the ß-domain of α-lactalbumin samples adopt non-native conformations while a hydrophobic core of the α-domain is already formed.