National University of the Northeast

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, Møller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from http://www.daltonprogram.org for a number of UNIX platforms.

Like many other crops, the cultivated peanut (Arachis hypogaea L.) is of hybrid origin and has a polyploid genome that contains essentially complete sets of chromosomes from two ancestral species. Here we report the genome sequence of peanut and show that after its polyploid origin, the genome has evolved through mobile-element activity, deletions and by the flow of genetic information between corresponding ancestral chromosomes (that is, homeologous recombination). Uniformity of patterns of homeologous recombination at the ends of chromosomes favors a single origin for cultivated peanut and its wild counterpart A. monticola. However, through much of the genome, homeologous recombination has created diversity. Using new polyploid hybrids made from the ancestral species, we show how this can generate phenotypic changes such as spontaneous changes in the color of the flowers. We suggest that diversity generated by these genetic mechanisms helped to favor the domestication of the polyploid A. hypogaea over other diploid Arachis species cultivated by humans.

BACKGROUND: A century after its discovery, Chagas disease still represents a major neglected tropical threat. Accurate diagnostics tools as well as surrogate markers of parasitological response to treatment are research priorities in the field. The purpose of this study was to evaluate the performance of PCR methods in detection of Trypanosoma cruzi DNA by an external quality evaluation. METHODOLOGY/FINDINGS: An international collaborative study was launched by expert PCR laboratories from 16 countries. Currently used strategies were challenged against serial dilutions of purified DNA from stocks representing T. cruzi discrete typing units (DTU) I, IV and VI (set A), human blood spiked with parasite cells (set B) and Guanidine Hidrochloride-EDTA blood samples from 32 seropositive and 10 seronegative patients from Southern Cone countries (set C). Forty eight PCR tests were reported for set A and 44 for sets B and C; 28 targeted minicircle DNA (kDNA), 13 satellite DNA (Sat-DNA) and the remainder low copy number sequences. In set A, commercial master mixes and Sat-DNA Real Time PCR showed better specificity, but kDNA-PCR was more sensitive to detect DTU I DNA. In set B, commercial DNA extraction kits presented better specificity than solvent extraction protocols. Sat-DNA PCR tests had higher specificity, with sensitivities of 0.05-0.5 parasites/mL whereas specific kDNA tests detected 5.10(-3) par/mL. Sixteen specific and coherent methods had a Good Performance in both sets A and B (10 fg/µl of DNA from all stocks, 5 par/mL spiked blood). The median values of sensitivities, specificities and accuracies obtained in testing the Set C samples with the 16 tests determined to be good performing by analyzing Sets A and B samples varied considerably. Out of them, four methods depicted the best performing parameters in all three sets of samples, detecting at least 10 fg/µl for each DNA stock, 0.5 par/mL and a sensitivity between 83.3-94.4%, specificity of 85-95%, accuracy of 86.8-89.5% and kappa index of 0.7-0.8 compared to consensus PCR reports of the 16 good performing tests and 63-69%, 100%, 71.4-76.2% and 0.4-0.5, respectively compared to serodiagnosis. Method LbD2 used solvent extraction followed by Sybr-Green based Real time PCR targeted to Sat-DNA; method LbD3 used solvent DNA extraction followed by conventional PCR targeted to Sat-DNA. The third method (LbF1) used glass fiber column based DNA extraction followed by TaqMan Real Time PCR targeted to Sat-DNA (cruzi 1/cruzi 2 and cruzi 3 TaqMan probe) and the fourth method (LbQ) used solvent DNA extraction followed by conventional hot-start PCR targeted to kDNA (primer pairs 121/122). These four methods were further evaluated at the coordinating laboratory in a subset of human blood samples, confirming the performance obtained by the participating laboratories. CONCLUSION/SIGNIFICANCE: This study represents a first crucial step towards international validation of PCR procedures for detection of T. cruzi in human blood samples.

Milk was collected from eight Holstein cows four times before and four times after intramammary infection with Streptococcus agalactiae. Postinfection milk had significantly higher somatic cell count (SCC) (849,000 cells/ml) than preinfection milk (45,000 cells/ml). High SCC raw milk had more lipolysis and proteolysis than low SCC raw milk. Pasteurized, homogenized, 2% fat milks from pre- and postinfection periods were stored at 5 degrees C and analyzed for lipolysis, proteolysis, microbial quality, and sensory attributes at 1, 7, 14, and 21 d post processing. During refrigerated storage, the average rates of free fatty acid increase (i.e., lipolysis) and casein hydrolysis in high SCC milk were, respectively, three and two times faster than those in low SCC milk. In general, standard plate counts, coliform counts, and psychrotrophic bacterial counts of both the high and low SCC milks remained low (<100,000 cfu/ ml) during 5 degrees C storage. Low SCC milk maintained high organoleptic quality for the entire 21-d shelf-life period. However, for high SCC milk, between 14 and 21 d, sensory defects were detected, which resulted in low overall quality ratings. The sensory defects mainly included rancidity and bitterness and were consistent with higher levels of lipolysis and proteolysis. Hence, mastitis adversely affected the quality of pasteurized fluid milk. It is recommended that the fluid milk industry consider implementation of premium quality payment programs for low SCC milks.

The indirect nuclear spin–spin coupling constants of C2H4, CH2NH, CH2O, and CH2S were investigated by means of correlated ab initio calculations at the level of the second order polarization propagator approximation (SOPPA) and the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes—SOPPA(CCSD) using large basis sets, which are optimized for the calculation of coupling constants. It is found that at the self-consistent-field (SCF) level CH2NH and CH2S exhibit triplet instabilities whereas CH2CH2 and CH2O show triplet quasi-instabilities, which renders the SCF results meaningless. Our best results deviate between 0.3 and 2.7 Hz from the experimental values. We find that although the one-bond C–H and Y–H couplings as well as the two- and three-bond H–H couplings are dominated by the Fermi contact term, significant contributions of the orbital paramagnetic and sometimes even spin–dipolar terms are observed for the one-bond C–Y and two-bond C–H and Y–H coupling constants. Similarly the changes in the couplings caused by the electronegativity and the lone-pair of Y are mostly due to changes in the Fermi contact (all couplings) and the orbital paramagnetic contribution (C–Y and two-bond Y–H couplings). However, the trend in the changes are neither the same for both terms not for all couplings. In particular, the position of CH2S in the series varies indicating that either the electronegativity or the lone pairs are the dominating perturbation. Furthermore, small but optimized Gaussian basis sets for the calculation of indirect nuclear spin–spin coupling constants are presented. They were obtained by contraction of the s- and p-type basis functions for C, N, O, and S and of the s-type basis functions for H of the large uncontracted basis sets. Molecular orbital coefficients of self-consistent-field calculations on CH4, NH3, H2O, H2S, and H2 with the uncontracted basis sets were used as contraction coefficients. Applied in the calculation of all coupling constants in C2H4, CH2NH, CH2O, and CH2S the contraction leads to a maximum basis set error of ∼0.5 Hz.

Abstract. Soil quality (SQ) assessment has long been a challenging issue, since soils present high variability in properties and functions. This paper aims to increase the understanding of SQ through the review of SQ assessments in different scenarios providing evidence about the interrelationship between SQ, land use and human health. There is a general consensus that there is a need to develop methods to assess and monitor SQ for assuring sustainable land use with no prejudicial effects on human health. This review points out the importance of adopting indicators of different nature (physical, chemical and biological) to achieve a holistic image of SQ. Most authors use single indicators to assess SQ and its relationship with land uses – soil organic carbon and pH being the most used indicators. The use of nitrogen and nutrient content has resulted sensitive for agricultural and forest systems, together with physical properties such as texture, bulk density, available water and aggregate stability. These physical indicators have also been widely used to assess SQ after land use changes. The use of biological indicators is less generalized, with microbial biomass and enzyme activities being the most selected indicators. Although most authors assess SQ using independent indicators, it is preferable to combine some of them into models to create a soil quality index (SQI), since it provides integrated information about soil processes and functioning. The majority of revised articles used the same methodology to establish an SQI, based on scoring and weighting of different soil indicators, selected by means of multivariate analyses. The use of multiple linear regressions has been successfully used for forest land use. Urban soil quality has been poorly assessed, with a lack of adoption of SQIs. In addition, SQ assessments where human health indicators or exposure pathways are incorporated are practically inexistent. Thus, further efforts should be carried out to establish new methodologies to assess soil quality not only in terms of sustainability, productivity and ecosystem quality but also human health. Additionally, new challenges arise with the use and integration of stable isotopic, genomic, proteomic and spectroscopic data into SQIs.

Arachis hypogaea is a natural, well-established allotetraploid (AABB) with 2n = 40. However, researchers disagree on the diploid genome donor species and on whether peanut originated by a single or multiple events of polyploidization. Here we provide evidence on the genetic origin of peanut and on the involved wild relatives using double GISH (genomic in situ hybridization). Seven wild diploid species (2n = 20), harboring either the A or B genome, were tested. Of all genomic DNA probe combinations assayed, A. duranensis (A genome) and A. ipaensis (B genome) appeared to be the best candidates for the genome donors because they yielded the most intense and uniform hybridization pattern when tested against the corresponding chromosome subsets of A. hypogaea. A similar GISH pattern was observed for all varieties of the cultigen and also for A. monticola. These results suggest that all presently known subspecies and varieties of A. hypogaea have arisen from a unique allotetraploid plant population, or alternatively, from different allotetraploid populations that originated from the same two diploid species. Furthermore, the bulk of the data demonstrated a close genomic relationship between both tetraploids and strongly supports the hypothesis that A. monticola is the immediate wild antecessor of A. hypogaea.

Density functional theory (DFT) and atoms in molecules theory (AIM) were used to study the characteristic of the noncovalent interactions in complexes formed between Lewis bases (NH(3), H(2)O, and H(2)S) and Lewis acids (ClF, BrF, IF, BrCl, ICl, and IBr). In order to compare halogen and hydrogen bonds interactions, this study included hydrogen complexes formed by some Lewis bases and HF, HCl, and HBr Lewis acids. Ab initio, wave functions were generated at B3LYP/6-311++G(d,p) level with optimized structures at the same level. Criteria based on a topological analysis of the electron density were used in order to characterize the nature of halogen interactions in Lewis complexes. The main purpose of the present work is to provide an answer to the following questions: (a) why can electronegative atoms such as halogens act as bridges between two other electronegative atoms? Can a study based on the electron charge density answer this question? Considering this, we had performed a profound study of halogen complexes in the framework of the AIM theory. A good correlation between the density at the intermolecular bond critical point and the energy interaction was found. We had also explored the concentration and depletion of the charge density, displayed by the Laplacian topology, in the interaction zone and in the X-Y halogen donor bond. From the atomic properties, it was generally observed that the two halogen atoms gain electron population in response to its own intrinsic nature. Because of this fact, both atoms are energetically stabilized.

BACKGROUND: One hundred years after the discovery of Chagas disease, it remains a major neglected tropical disease. Chronic Chagas heart disease (cChHD) is the most severe manifestation. Heart transplantation is the proper treatment for end-stage heart failure, although reactivation of disease may result after receipt of immunosuppressive therapy. T. cruzi strains cluster into 6 discrete typing units (DTUs; I-VI) associated with different geographical distribution, transmission cycles and varying disease symptoms. In the southern cone of South America, T. cruzi II, V, and VI populations appear to be associated with Chagas disease and T. cruzi I with sylvatic cycles. METHODS: Molecular characterization of DTUs, T. cruzi I genotypes (on the basis of spliced-leader gene polymorphisms), and minicircle signatures was conducted using cardiac explant specimens and blood samples obtained from a cohort of 16 Argentinean patients with cChHD who underwent heart transplantation and from lesion samples obtained from 6 of these patients who presented with clinical reactivation of Chagas disease. RESULTS: Parasite persistence was associated with myocarditis progression, revealing T. cruzi I (genotype Id) in 3 explant samples and T. cruzi II, V, or VI in 5 explant samples. Post-heart transplantation follow-up examination of bloodstream DTUs identified T. cruzi I in 5 patients (genotypes Ia or Id) and T. cruzi II, V, or VI in 7 patients. T. cruzi I, V, and VI were detected in skin chagoma specimens, and T. cruzi V and VI were detected in samples obtained from patients with myocarditis reactivations. Multiple DTUs or genotypes at diverse body sites and polymorphic minicircle signatures at different cardiac regions revealed parasite histotropism. T. cruzi I infections clustered in northern Argentina (latitude, 23 degrees S-27 degrees S), whereas T. cruzi II, V, or VI DTUs were more ubiquitous. CONCLUSIONS: Multiple DTUs coexist in patients with Chagas disease. The frequent finding of T. cruzi I associated with cardiac damage was astounding, revealing its pathogenic role in cChHD at the southern cone.

The 5S and the 18S-25S rRNA genes were physically mapped by fluorescent in situ hybridization (FISH) in all botanical varieties of cultivated peanut Arachis hypogaea (2n = 4x = 40), in the wild tetraploid A. monticola, and in seven wild diploid species considered as putative ancestors of the tetraploids. A detailed karyotype analysis including the FISH signals and the heterochromatic bands was carried out. Molecular cytogenetic landmarks are provided for the construction of a FISH-based karyotype in Arachis species. The size, number, and chromosome position of FISH signals and heterochromatic bands are similar in all A. hypogaea varieties and A. monticola, but vary among the diploid species. Genome constitution of the species is discussed and several chromosome homeologies are established. The bulk of the chromosome markers mapped, together with data on geographical distribution of the taxa, suggest that peanut originated upon domestication of A. monticola and evidence that the diploids A. duranensis and A. ipaensis are the most probable ancestors of both tetraploid species. Allopolyploidy could have arisen by a single event or, if by multiple events, always from the same diploid species.

In light of growing interest in data-driven methods for oceanic, atmospheric, and climate sciences, this work focuses on the field of data assimilation and presents the analog data assimilation (AnDA). The proposed framework produces a reconstruction of the system dynamics in a fully data-driven manner where no explicit knowledge of the dynamical model is required. Instead, a representative catalog of trajectories of the system is assumed to be available. Based on this catalog, the analog data assimilation combines the nonparametric sampling of the dynamics using analog forecasting methods with ensemble-based assimilation techniques. This study explores different analog forecasting strategies and derives both ensemble Kalman and particle filtering versions of the proposed analog data assimilation approach. Numerical experiments are examined for two chaotic dynamical systems: the Lorenz-63 and Lorenz-96 systems. The performance of the analog data assimilation is discussed with respect to classical model-driven assimilation. A Matlab toolbox and Python library of the AnDA are provided to help further research building upon the present findings.

BACKGROUND: Apomixis is an alternative route of plant reproduction that produces individuals genetically identical to the mother plant through seeds. Apomixis is desirable in agriculture, because it guarantees the perpetuation of superior genotypes (i.e. heterotic hybrid seeds) by self-seeding without loss of hybrid vigour. The Paspalum genus, an archetypal model system for mining apomixis gene(s), is composed of about 370 species that have extremely diverse reproductive systems, including self-incompatibility, self-fertility, full sexual reproduction, and facultative or obligate apomixis. Barriers to interspecific hybridization are relaxed in this genus, allowing the production of new hybrids from many different parental combinations. Paspalum is also tolerant to various parental genome contributions to the endosperm, allowing analyses of how sexually reproducing crop species might escape from dosage effects in the endosperm. SCOPE: In this article, the available literature characterizing apomixis in Paspalum spp. and its use in breeding is critically reviewed. In particular, a comparison is made across species of the structure and function of the genomic region controlling apomixis in order to identify a common core region shared by all apomictic Paspalum species and where apomixis genes are likely to be localized. Candidate genes are discussed, either as possible genetic determinants (including homologs to signal transduction and RNA methylation genes) or as downstream factors (such as cell-to-cell signalling and auxin response genes) depending, respectively, on their co-segregation with apomixis or less. Strategies to validate the role of candidate genes in apomictic process are also discussed, with special emphasis on plant transformation in natural apomictic species.

AIM: The study aimed to determine the value of postchemoradiation biopsies, performed after significant tumour downsizing following neoadjuvant therapy, in predicting complete tumour regression in patients with distal rectal cancer. METHOD: A retrospective comparative study was performed in patients with rectal cancer who achieved an incomplete clinical response after neoadjuvant chemoradiotherapy. Patients with significant tumour downsizing (> 30% of the initial tumour size) were compared with controls (< 30% reduction of the initial tumour size). During flexible proctoscopy carried out postchemoradiation, biopsies were performed using 3-mm biopsy forceps. The biopsy results were compared with the histopathological findings of the resected specimen. UICC (Union for International Cancer Control) ypTNM classification, tumour differentiation and regression grade were evaluated. The main outcome measures were sensitivity and specificity, negative and positive predictive values, and accuracy of a simple forceps biopsy for predicting pathological response after neoadjuvant chemoradiotherapy. RESULTS: Of the 172 patients, 112 were considered to have had an incomplete clinical response and were included in the study. Thirty-nine patients achieved significant tumour downsizing and underwent postchemoradiation biopsies. Overall, 53 biopsies were carried out. Of the 39 patients who achieved significant tumour downsizing, the biopsy result was positive in 25 and negative in 14. Only three of the patients with a negative biopsy result were found to have had a complete pathological response (giving a negative predictive value of 21%). Considering all biopsies performed, only three of 28 negative biopsies were true negatives, giving a negative predictive value of 11%. CONCLUSION: In patients with distal rectal cancer undergoing neoadjuvant chemoradiation, post-treatment biopsies are of limited clinical value in ruling out persisting cancer. A negative biopsy result after a near-complete clinical response should not be considered sufficient for avoiding a radical resection.

Abstract Data assimilation combines forecasts from a numerical model with observations. Most of the current data assimilation algorithms consider the model and observation error terms as additive Gaussian noise, specified by their covariance matrices and , respectively. These error covariances, and specifically their respective amplitudes, determine the weights given to the background (i.e., the model forecasts) and to the observations in the solution of data assimilation algorithms (i.e., the analysis). Consequently, and matrices significantly impact the accuracy of the analysis. This review aims to present and to discuss, with a unified framework, different methods to jointly estimate the and matrices using ensemble-based data assimilation techniques. Most of the methods developed to date use the innovations, defined as differences between the observations and the projection of the forecasts onto the observation space. These methods are based on two main statistical criteria: 1) the method of moments, in which the theoretical and empirical moments of the innovations are assumed to be equal, and 2) methods that use the likelihood of the observations, themselves contained in the innovations. The reviewed methods assume that innovations are Gaussian random variables, although extension to other distributions is possible for likelihood-based methods. The methods also show some differences in terms of levels of complexity and applicability to high-dimensional systems. The conclusion of the review discusses the key challenges to further develop estimation methods for and . These challenges include taking into account time-varying error covariances, using limited observational coverage, estimating additional deterministic error terms, or accounting for correlated noise.

A dataset of 87 020 nifH reads and 16 782 unique nifH protein sequences obtained over 2 years from four locations across a gradient of agricultural soil types in Argentina were analysed to provide a detailed and comprehensive picture of the diversity, abundance and responses of the N2 -fixing community in relation to differences in soil chemistry and agricultural practices. Phylogenetic analysis revealed an expected high proportion of Alphaproteobacteria, Betaproteobacteria and Deltaproteobacteria, mainly relatives to Bradyrhizobium and Methylosinus/Methylocystis, but a surprising paucity of Gammaproteobacteria. Analysis of variance and stepwise regression modelling suggested location and treatment-specific influences of soil type on diazotrophic community composition and organic carbon concentrations on nifH diversity. nifH gene abundance, determined by quantitative real-time polymerase chain reaction, was higher in agricultural soils than in non-agricultural soils, and was influenced by soil chemistry under intensive crop rotation but not under monoculture. At some locations, sustainable increased crop yields might be possible through the management of soil chemistry to improve the abundance and diversity of N2 -fixing bacteria.

Quantum spin networks having engineered geometries and interactions are eagerly pursued for quantum simulation and access to emergent quantum phenomena such as spin liquids. Spin-1/2 centers are particularly desirable, because they readily manifest coherent quantum fluctuations. Here we introduce a controllable spin-1/2 architecture consisting of titanium atoms on a magnesium oxide surface. We tailor the spin interactions by atomic-precision positioning using a scanning tunneling microscope (STM) and subsequently perform electron spin resonance on individual atoms to drive transitions into and out of quantum eigenstates of the coupled-spin system. Interactions between the atoms are mapped over a range of distances extending from highly anisotropic dipole coupling to strong exchange coupling. The local magnetic field of the magnetic STM tip serves to precisely tune the superposition states of a pair of spins. The precise control of the spin-spin interactions and ability to probe the states of the coupled-spin network by addressing individual spins will enable the exploration of quantum many-body systems based on networks of spin-1/2 atoms on surfaces.

Abstract Rivers transfer terrestrial organic carbon (OC) from mountains to ocean basins, playing a key role in the global carbon cycle. During fluvial transit, OC may be oxidized and emitted to the atmosphere as CO 2 or preserved and transported to downstream depositional sinks. The balance between oxidation and preservation determines the amount of particulate OC (POC) that can be buried long term, but the factors regulating this balance are poorly constrained. Here, we quantify the effects of fluvial transit on POC fluxes along an ~1,300 km lowland channel with no tributaries. We show that sediment transit time and mineral protection regulate the magnitude and rate of POC oxidation, respectively. Using a simple turnover model, we estimate that annual POC oxidation is a small percentage of the POC delivered to the river. Modelling shows that lateral erosion into POC-rich floodplains can increase POC fluxes to downstream basins, thereby offsetting POC oxidation. Consequently, rivers with high channel mobility can enhance CO 2 drawdown while management practices that stabilize river channels may reduce the potential for CO 2 drawdown.

Most studies from Argentina have focused on toxocariasis as an environmental problem of big cities, and there are no available data about children infection from small or middle-sized cities. In order to assess the prevalence of anti-Toxocara antibodies in infantile population, 206 children from Resistencia, of both sexes, aged 1-14 years old were studied by Elisa testing with E/S T. canis L2 antigens. Hematological parameters and immunoglobulin levels were determined; five days' stool samples were studied and epidemiological data were obtained by means of a questionnaire to parents. Results showed that 73% of the children had one or more dogs living at home, 57% reported geophagia and 37.9% were positive for Toxocara serology, but there was no significant difference in prevalence neither for boys and girls, nor concerning age. An increased risk of infection was observed in age groups 5-6 and 7-8 for boys, and in age groups 3-4 and 5-6 for girls.

Eight Holstein cows in midlactation were selected for low milk somatic cell count (SCC) and the absence of the pathogens that cause mastitis. Milk collection and cottage cheese manufacture from low SCC milk were replicated on each of 4 d (control period). Each cow was infused with 1000 cfu of Streptococcus agalactiae. One week after infusion, milk from the same eight cows was collected and commingled. On each of 4 d, cottage cheese was made from milk with high SCC (treatment period). A mass-balance protocol, accounting for protein and total solids, was used to determine recoveries in whey, wash water, and uncreamed curd. Actual yields, yields adjusted for composition, and theoretical yields of uncreamed curd were calculated. Mean milk SCC for the periods with the low SCC (control) and the high SCC (treatment) were 83 x 10(3) and 872 x 10(3) cells/ml, respectively. The recovery of protein in the uncreamed curd was higher during the low SCC period than during the high SCC period (75.85% vs. 74.35%). High SCC and the associated higher proteolytic activity caused higher protein loss in the whey and wash water and more curd fines. The percentage of total solids recovery in uncreamed curd was higher for high SCC milk because the lactose content of the high SCC milk was 0.27% lower than that of the low SCC milk. The moisture content of the curd was higher for the high SCC milk (82.75% vs. 83.81%). Proteolysis during refrigerated storage was faster in cottage cheese made from high SCC milk. The yield efficiency of uncreamed curd, adjusted for composition based on 81% moisture, was 4.34% lower for the cottage cheese curd made from high SCC milk.

Taking advantage of nuclear spins for electronic structure analysis, magnetic resonance imaging, and quantum devices hinges on knowledge and control of the surrounding atomic-scale environment. We measured and manipulated the hyperfine interaction of individual iron and titanium atoms placed on a magnesium oxide surface by using spin-polarized scanning tunneling microscopy in combination with single-atom electron spin resonance. Using atom manipulation to move single atoms, we found that the hyperfine interaction strongly depended on the binding configuration of the atom. We could extract atom- and position-dependent information about the electronic ground state, the state mixing with neighboring atoms, and properties of the nuclear spin. Thus, the hyperfine spectrum becomes a powerful probe of the chemical environment of individual atoms and nanostructures.