Additional file 1. Sample Dataset for Application of Proposed Methodology (data.csv). To protect patient confidentiality, the hospitals providing the example data used in this paper have not given permission for the data to be made publicly available. We have, however, included a limited “fake” version of the dataset. This dataset contains 3 variables - dlp.over indicates whether an exam is “high dose,” sizeC is an ID indicating the combination of anatomic area examined and patient size category, while fac is an ID indicating the hospital the exam was performed in. Information on which ID values are associated with which anatomic areas, patient sizes, and hospital will not be provided, as they are not necessary for the illustration of statistical methods described in the paper. Note that since the dataset made available is different from the dataset used in the paper, the results should be expected to be comparable, but not identical. The software implementing the methods described in this article is available on request from the author.

Untargeted liquid chromatography coupled with high-resolution mass spectrometry (LC-HRMS) is a powerful tool for comprehensive chemical analysis. Such techniques allow the detection and quantification of thousands of compounds in a sample. However, the complexity and variability in the data can introduce significant errors, impacting the reliability of the results. This study investigates ensemble averaging to mitigate these errors and improve signal-to-noise (S/N) ratios, feature detection, and data quality. In this work, 256 LC-qTOF/MS1 data sets from the analysis of Morning Glory seeds were averaged to generate merged data sets. The numbers of the pooled data sets in the merged files were varied, and the number of features, the S/N ratio, the accuracy and precision of the accurate masses, relative intensities, and migration time were examined. It was proved that ensemble averaging allows an increase in the S/N up to a factor of 10, and the relative standard deviation of the accurate masses and retention time decreased by a factor of 10. Moreover, the average number of features mined per data set increased from 1192 ± 129 with the original data set to 4408 when all data sets were averaged into one. Using known target compounds, ensemble averaging benefits on quantitative analysis were investigated. The measured and theoretical relative intensities between the [M+1]+H+, [M+2]+H+, and [M+3]+H+ and [M]+H+ isotopes of known alkaloids were used. The standard deviation decreased by up to a factor of 10, and the absolute error between theoretical and experimental relative intensities was below 3%, making the theoretical isotopic pattern a valid criterion for confirming a putative molecular formula. Using a targeted approach to recover quantitative data from the original data sets from information in the merged data sets provides an accurate quantitative means. Peak lists from the merged data sets and quantitative information from the original data sets were fused to obtain a robust clustering approach that allows recognizing features (adducts, isotopes, and fragments) generated by a common chemical in the ionization chamber. Two hundred and four clusters were obtained, characterized by two or more features with migration times that differ by less than 0.05 min and with similar response patterns.

SRM 1849a Infant/Adult Nutritional Formula - This Standard Reference Material (SRM) is intended primarily for validation of methods for determining proximates, fatty acids, cholesterol, vitamins, elements, amino acids, and nucleotides in infant and adult nutritional formulas and similar materials. This SRM can also be used for quality assurance when assigning values to in-house reference materials. The SRM is a milk-based, hybrid infant/adult nutritional powder prepared by a manufacturer of infant formula and adult nutritional products. A unit of SRM 1849a consists of 10 packets, each containing approximately 10 g of material. This data is public in the Certificate of Analysis for this material.

This data set records the statistical data of the measurement table of the realization of the well-off living standard in rural areas of Qinghai Province, and the data is divided according to the realization of the well-off living standard in urban areas of Qinghai Province. The data are collected from the statistical yearbook of Qinghai Province issued by the Bureau of statistics of Qinghai Province. The data set consists of three data tables Calculation table of the realization of well-off living standard in cities and towns of Qinghai Province, 1990-2002.xls, Calculation table of realization of well off living standard in Qinghai Province from 1990 to 2002.xls, The calculation table of rural well-off living standard in Qinghai Province from 1990 to 2002.xls. The data table structure is similar. For example, there are four fields in the 1990-2002 data table of the well-off living standard in cities and towns of Qinghai Province Field 1: GDP per capita (yuan) Field 2: proportion of added value of tertiary industry (%) Field 3: per capita disposable income (yuan) Field 4: urban per capita housing area (M2)

The Standard Tube Feeding Formula market plays a crucial role in the healthcare and nutrition sectors, providing essential nutritional support for individuals unable to consume food orally due to various medical conditions, including neurological disorders, cancers, and severe injuries. This market encompasses a ran

The Standard Milk Formula market, a vital segment within the broader infant nutrition industry, caters specifically to the nutritional needs of infants and children who are not breastfed or require supplemental feeding. This specialized formula mimics the nutritional profile of breast milk, providing essential prote

LC-MS-based nontargeted analysis is essential for identifying key chemicals in real-world samples. A significant technical bottleneck, however, arises in resolving the structures of unknown chemicals from their mass spectra. This challenge is exacerbated by the limited information available in existing databases and the poor quality of the acquired mass spectra. To address these issues, we developed the Fragmental Chain Characterization (FCC) method, which assigns formulas to unknown compounds based on their mass spectra. When integrated with the Chromatographic Retention Behavior (CRB) approach, the CRB-FCC method enables the identification of the same compound across different samples, leveraging consistent retention times and assigned formulas, even when sampling conditions cause significant variations in mass spectra. The CRB-FCC method is validated using a large set of 1,475 chemical standards. In comparison to conventional annotation methods, which rely on mass spectral matching, CRB-FCC has shown the ability to accurately annotate compounds even when their mass spectra are of poor quality or absent from the database. As a case in point, we combined CRB-FCC and NMR characterization to successfully identify unknown yellow-hue impurities in biosynthesized plastics sourced from local industrial sources, addressing a key barrier to their practical applications. We anticipate that CRB-FCC, a standardized protocol for data acquisition and interpretation in nontargeted analysis, will accelerate its adoption across both academia and industry.

Datasets for the manuscript "First attempt at using a synthetic diet in short-lived killifish, a vertebrate model of aging"ABSTRACTDiet standardization of model organisms is crucial for experimental consistency and repeatability in laboratory research, yet laboratory fish often lack species-specific, open-formula standardized diets. This study aims to address this gap by testing the effect of macronutrient content on the performance of Nothobranchius furzeri, an intensively studied research model in biogerontology, and providing the basal formula of the purified diet for further development to support the good and consistent performance of this species in laboratory research. After five months of feeding, growth, body condition, reproduction, and feed efficiency were compared among treatments of individually housed fish fed by one of the two purified diets 1/ high protein (~66 % protein, 9 % lipid), 2/ low protein (34 % protein, 22 % lipid), and control bloodworm-fed fish. Survival on both purified diets as well as male growth on the high-protein diet was comparable to that of the control. The absolute protein intake regulated fish growth irrespective of the total caloric intake. Only the low-protein diet with 22 % lipids supported a comparable fertilization rate to the control group. Female performance showed greater diet dependency than that of males. This suggests that a female-specific formula should be developed in the future, as males would perform well on a wider variety of diets. This study provides the first data on the performance of N. furzeri fed with a purified diet and establishes a baseline diet formula for further refinement of a standardized laboratory diet for N. furzeri.

Descriptive statistics of the entire dataset with mean, standard deviation (SD), median, minimum and maximum, 5%, and 95% quantiles (90% confidence intervals).

Standardized indirect and p-value of the motives for PA and TTM’s variables toward amount of PA.

Standardized regression coefficients.

Estimates of Log odds ratio and its standard error corresponding to the RCT data in Table 2 using three methods of calculation.