Mass spectral libraries have proven to be essential for mass spectrum annotation, both for library matching and training new machine learning algorithms. A key step in training machine learning models is the availability of high-quality training data. Public libraries of mass spectrometry data that are open to user submission often suffer from limited metadata curation and harmonization. The resulting variability in data quality makes training of machine learning models challenging. Here we present a library cleaning pipeline designed for cleaning tandem mass spectrometry library data. The pipeline is designed with ease of use, flexibility, and reproducibility as leading principles.Scientific contributionThis pipeline will result in cleaner public mass spectral libraries that will improve library searching and the quality of machine-learning training datasets in mass spectrometry. This pipeline builds on previous work by adding new functionality for curating and correcting annotated libraries, by validating structure annotations. Due to the high quality of our software, the reproducibility, and improved logging, we think our new pipeline has the potential to become the standard in the field for cleaning tandem mass spectrometry libraries.

• Klíčová slova
• Library cleaning, Mass spectrometry, Metabolomics, Metadata, Python Package,
• Publikační typ
• časopisecké články MeSH

OBJECTIVE: Unintentional injuries are the leading cause of hospitalization and death among children. Compared to environmental factors, less attention in injury preventive efforts has been paid to how individual characteristics relate to the risk of injury. Using a large prospective cohort, the current study assessed the longitudinal impact of early-life temperament on the cumulative number of injuries until mid-adolescence. METHODS: The data came from the European Longitudinal Study of Pregnancy and Childhood (ELSPAC-CZ). Temperament was evaluated by mothers when children were 3 years old (N = 3,545). The main outcome was the pediatrician-reported sum of child's injuries from age 3 to 15 (seven timepoints). Latent profile analysis (LPA) was used to determine classes based on temperamental dimensions and then extended to a mixture model with a distal count outcome. The covariates included maternal conflict and attachment, sex, family structure, and maternal education. RESULTS: The LPA determined the existence of three classes: shy children (8.1% of the sample; lowest activity/highest shyness), outgoing children (50.8%; highest activity/lowest shyness), and average: children (41.1%; middle values). Results from a mixture model showed that the outgoing temperament was associated with the highest longitudinal risk for injuries, as both average children (IRR = 0.89 [0.80, 0.99]), and the shy children (IRR = 0.80 [0.68, 0.95]) had lower risk. CONCLUSIONS: Early childhood temperamental differences can have long-term effects on injury risk. Highly active children showed the highest risk for future injuries, suggesting that these characteristics make them more likely to be involved in novel and potentially dangerous situations.

• Klíčová slova
• injury, latent profile analysis, longitudinal, personality, prevention, temperament,
• MeSH
• dítě MeSH
• lidé MeSH
• longitudinální studie MeSH
• matky * MeSH
• mladiství MeSH
• předškolní dítě MeSH
• prospektivní studie MeSH
• rizikové faktory MeSH
• těhotenství MeSH
• temperament * MeSH
• Check Tag
• dítě MeSH
• lidé MeSH
• mladiství MeSH
• předškolní dítě MeSH
• těhotenství MeSH
• ženské pohlaví MeSH
• Publikační typ
• časopisecké články MeSH
• práce podpořená grantem MeSH

Exposure to bisphenols is related to negative effects on male reproduction. The bisphenols exposure is associated with several modes of action including negative impact on the blood-testis barrier (BTB) in testes or direct effect on spermatozoa. Bisphenols have been detected in human seminal plasma, but the possible mechanism of seminal transfer of bisphenols is not clear. Some authors consider the transfer through the blood-testis barrier to be crucial. Therefore, in this work, we compared normozoospermic men and men after vasectomy who have interrupted vas deferens and their ejaculate does not contain testicular products. We measured the concentration of bisphenol A (BPA), bisphenol S (BPS) and bisphenol F (BPF) in the urine and seminal plasma of these men using liquid chromatography tandem mass spectrometry (LC/MSMS). We found that the ratio of urinary and seminal plasma content of bisphenols did not differ in normozoospermic men or men after vasectomy. From the obtained data, it can be concluded that the pathways of transport of bisphenols into seminal plasma are not primarily through the testicular tissue, but this pathway is applied similarly to other routes of transmission by a corresponding ejaculate volume ratio. To a much greater extent than through testicular tissue, bisphenols enter the seminal plasma mainly as part of the secretions of the accessory glands.

• Klíčová slova
• IVF, biotransformation, bisphenol A, bisphenol F, bisphenol S, endocrine disruptors, human, spermatozoa, vasectomy,
• Publikační typ
• časopisecké články MeSH