Nutrient Estimation from 24-Hour Food Recalls Using Machine Learning and Database Mapping: A Case Study with Lactose.

The Automated Self-Administered 24-Hour Dietary Assessment Tool (ASA24) is a free dietary recall system that outputs fewer nutrients than the Nutrition Data System for Research (NDSR). NDSR uses the Nutrition Coordinating Center (NCC) Food and Nutrient Database, both of which require a license. Manual lookup of ASA24 foods into NDSR is time-consuming but currently the only way to acquire NCC-exclusive nutrients. Using lactose as an example, we evaluated machine learning and database matching methods to estimate this NCC-exclusive nutrient from ASA24 reports. ASA24-reported foods were manually looked up into NDSR to obtain lactose estimates and split into training (n = 378) and test (n = 189) datasets. Nine machine learning models were developed to predict lactose from the nutrients common between ASA24 and the NCC database. Database matching algorithms were developed to match NCC foods to an ASA24 food using only nutrients ("Nutrient-Only") or the nutrient and food descriptions ("Nutrient + Text"). For both methods, the lactose values were compared to the manual curation. Among machine learning models, the XGB-Regressor model performed best on held-out test data (R2 = 0.33). For the database matching method, Nutrient + Text matching yielded the best lactose estimates (R2 = 0.76), a vast improvement over the status quo of no estimate. These results suggest that computational methods can successfully estimate an NCC-exclusive nutrient for foods reported in ASA24

General Theory for the Ferroelectric Polarization Induced by Spin-Spiral Order

The ferroelectric polarization of triangular-lattice antiferromagnets induced by helical spin-spiral order is not explained by any existing model of magnetic-order-driven ferroelectricity. We resolve this problem by developing a general theory for the ferroelectric polarization induced by spin-spiral order and then by evaluating the coefficients needed to specify the general theory on the basis of density functional calculations. Our theory correctly describes the ferroelectricity of triangular-lattice antiferromagnets driven by helical spin-spiral order, and incorporates known models of magnetic-order-driven ferroelectricity as special cases.Comment: Accepted for publication in Phys. Rev. Let

Effects of electrostatic screening on the conformation of single DNA molecules confined in a nanochannel

Single T4-DNA molecules were confined in rectangular-shaped channels with a depth of 300 nm and a width in the range 150-300 nm casted in a poly(dimethylsiloxane) nanofluidic chip. The extensions of the DNA molecules were measured with fluorescence microscopy as a function of the ionic strength and composition of the buffer as well as the DNA intercalation level by the YOYO-1 dye. The data were interpreted with scaling theory for a wormlike polymer in good solvent, including the effects of confinement, charge, and self-avoidance. It was found that the elongation of the DNA molecules with decreasing ionic strength can be interpreted in terms of an increase of the persistence length. Self-avoidance effects on the extension are moderate, due to the small correlation length imposed by the channel cross-sectional diameter. Intercalation of the dye results in an increase of the DNA contour length and a partial neutralization of the DNA charge, but besides effects of electrostatic origin it has no significant effect on the bare bending rigidity. In the presence of divalent cations, the DNA molecules were observed to contract, but they do not collapse into a condensed structure. It is proposed that this contraction results from a divalent counterion mediated attractive force between the segments of the DNA molecule.Comment: 38 pages, 10 figures, accepted for publication in The Journal of Chemical Physic

Electronic and Magnetic Properties of Partially-Open Carbon Nanotubes

On the basis of the spin-polarized density functional theory calculations, we demonstrate that partially-open carbon nanotubes (CNTs) observed in recent experiments have rich electronic and magnetic properties which depend on the degree of the opening. A partially-open armchair CNT is converted from a metal to a semiconductor, and then to a spin-polarized semiconductor by increasing the length of the opening on the wall. Spin-polarized states become increasingly more stable than nonmagnetic states as the length of the opening is further increased. In addition, external electric fields or chemical modifications are usable to control the electronic and magnetic properties of the system. We show that half-metallicity may be achieved and the spin current may be controlled by external electric fields or by asymmetric functionalization of the edges of the opening. Our findings suggest that partially-open CNTs may offer unique opportunities for the future development of nanoscale electronics and spintronics.Comment: 6 figures, to appear in J. Am. Chem. So

Performance improvement of MXene-based perovskite solar cells upon property transition from metallic to semiconductive by oxidation of Ti₃C₂Tₓ in air

The unique properties of MXenes that arise from terminating functional groups and oxidation of MXenes make them attractive for application in photovoltaic devices like perovskite solar cells (PSCs). Here, oxidation of Ti3C2Tx hydrocolloid was carried out to tune its properties desirable for an electron transport layer (ETL) in low-temperature processed PSCs. The calculations of the energy levels were carried out using the Vienna ab initio simulation package (VASP) code based on density functional theory (DFT). Oxidation of Ti_{3}C_{2}T_{x} can generate Ti–O bonds and effectively reduce the macroscopic defects of the film fabricated by spin-coating, while a transition from metallic material to semiconductor occurred after heavy oxidation. A better matching of energy levels between perovskite and ETL layer in the case of a hybrid of oxidized and pristine Ti_{3}C_{2}T_{x} renders a champion power conversion efficiency (PCE) of 18.29%. The improvement in PCE can be attributed to the increased electron mobility in the ETL, which promotes electron transport and reduces the electron–hole recombination. Hence, by presenting a simple method for high performance in PSCs by MXene-derived materials, this work demonstrates the great potential of these materials for applications in low-temperature processed PSCs and other photovoltaic technologies

Coexistence of antiferromagnetic order and unconventional superconductivity in heavy fermion compounds CeRh_{1-x}Ir_xIn_5: nuclear quadrupole resonance studies

We present a systematic ^{115}In NQR study on the heavy fermion compounds CeRh_{1-x}Ir_xIn_5 (x=0.25, 0.35, 0.45, 0.5, 0.55 and 0.75). The results provide strong evidence for the microscopic coexistence of antiferromagnetic (AF) order and superconductivity (SC) in the range of 0.35 \leq x \leq 0.55. Specifically, for x=0.5, T_N is observed at 3 K with a subsequent onset of superconductivity at T_c=0.9 K. T_c reaches a maximum (0.94 K) at x=0.45 where T_N is found to be the highest (4.0 K). Detailed analysis of the measured spectra indicate that the same electrons participate in both SC and AF order. The nuclear spin-lattice relaxation rate 1/T_1 shows a broad peak at T_N and follows a T^3 variation below T_c, the latter property indicating unconventional SC as in CeIrIn_5 (T_c=0.4 K). We further find that, in the coexistence region, the T^3 dependence of 1/T_1 is replaced by a T-linear variation below T\sim 0.4 K, with the value \frac{(T_1)_{T_c}}{(T_1)_{low-T}} increasing with decreasing x, likely due to low-lying magnetic excitations associated with the coexisting magnetism.Comment: 20 pages, 14 figure

Gait speed, body composition, and dementia. The EPIDOS-Toulouse cohort

BACKGROUND: Slow gait speed (GS) predicts dementia, but this association might be mediated by body composition parameters like total fat mass (TFM) or total lean mass (TLM). The aim of the study was to evaluate whether GS, TLM, and TFM were associated factors with an increased risk for subsequent dementia in community-dwelling older women.METHODS: A case-control study was nested in the EPIDemiologie de l\u27OSteoporose cohort. GS (at usual pace more than 6 m), TLM, and TFM (assessed by dual energy x-ray absorptiometry) were measured at baseline. Cognitive performance was evaluated at baseline and at 7 years of follow-up. The presence of dementia was assured by two blinded memory experts based on best practice and validated criteria. Multivariate logistic regression models assessed the association of GS, TLM, and TFM with dementia risk. RESULTS: Of the initial 1,462 women, 75 years old and older, 647 (43.4%) were cognitively intact at baseline and had a full cognitive assessment at 7 years (145 of them developed dementia). Controlled for covariates (demographics, physical activity, self-reported disabilities, and comorbidities), GS was an independent associated factor for subsequent dementia as a continuous variable (odds ratio [OR] 2.28, 95% CI: 1.32-3.94) and as a categorized variable (OR 2.38, 95% CI: 1.28-4.43 highest vs lowest quartile). Neither interaction with GS nor a statistically significant association with dementia risk was found for TLM and TFM. CONCLUSIONS: GS was an independent associated factor for subsequent dementia not mediated by TLM or TFM

Optics-less smart sensors and a possible mechanism of cutaneous vision in nature

Optics-less cutaneous (skin) vision is not rare among living organisms, though its mechanisms and capabilities have not been thoroughly investigated. This paper demonstrates, using methods from statistical parameter estimation theory and numerical simulations, that an array of bare sensors with a natural cosine-law angular sensitivity arranged on a flat or curved surface has the ability to perform imaging tasks without any optics at all. The working principle of this type of optics-less sensor and the model developed here for determining sensor performance may be used to shed light upon possible mechanisms and capabilities of cutaneous vision in nature