@article{SzwarcRutzLeeetal.2025, author = {Szwarc, Sarah and Rutz, Adriano and Lee, Kyungha and Mejri, Yassine and Bonnet, Olivier and Hazni, Hazrina and Jagora, Adrien and Mbeng Obame, Rany B. and Noh, Jin Kyoung and Otogo N'Nang, Elvis and Alaribe, Stephenie C. and Awang, Khalijah and Bernadat, Guillaume and Choi, Young Hae and Courdavault, Vincent and Frederich, Michel and Gaslonde, Thomas and Huber, Florian and Kam, Toh-Seok and Low, Yun Yee and Poupon, Erwan and van der Hooft, Justin J. J. and Kang, Kyo Bin and Le Pogam, Pierre and Beniddir, Mehdi A.}, title = {Translating community-wide spectral library into actionable chemical knowledge: a proof of concept with monoterpene indole alkaloids}, series = {Journal of Cheminformatics}, volume = {17}, journal = {Journal of Cheminformatics}, number = {1}, publisher = {Springer Nature}, issn = {1758-2946}, doi = {10.1186/s13321-025-01009-0}, url = {http://nbn-resolving.de/urn:nbn:de:hbz:due62-opus-54607}, pages = {15}, year = {2025}, abstract = {With over 3000 representatives, the monoterpene indole alkaloids (MIAs) class is among the most diverse families of plant natural products. The MS/MS spectral space exploration of these complex compounds using chemoinformatic and computational mass spectrometry tools offers a valuable opportunity to extract and share chemical insights from this emblematic family of natural products (NPs). In this work, we first present a substantially updated version of the MIADB, a database now containing 422 MS/MS spectra of MIAs that has been uploaded to the GNPS library versus 172 initial entries. We then introduce an innovative workflow that leverages hundreds of fragmentation spectra to support the FAIRification, extraction and dissemination of chemical knowledge. This workflow aims at the extraction of spectral patterns matching finely defined MIA skeletons. These extracted signatures can then be queried against complex biological extract datasets using MassQL. By applying this strategy to an LC-MS/MS dataset of 75 plant extracts, our results demonstrated the efficiency of this approach in identifying the diversity of MIA skeletons present in the analyzed samples. Additionally, our work enabled the digitization of structural data for diverse MIA skeletons by converting them into machine-readable formats and thereby enhancing their dissemination for the scientific community. Scientific contribution A comprehensive investigation of the monoterpene indole alkaloid chemical space, aiming to highlight skeleton-dependent fragmentation similarity trends and to generate valuable spectrometric signatures that could be used as queries.}, subject = {Computational chemistry}, language = {en} } @article{vonBrachelHoetzelSchlossmacheretal.2012, author = {von Brachel, Ruth and H{\"o}tzel, Katrin and Schloßmacher, Lena and Hechler, Tanja and Kosfelder, Joachim and Rieger, Elizabeth and R{\"u}ddel, Heinz and Braks, Karsten and Huber, Thomas J. and Vocks, Silja}, title = {Development and validation of a German questionnaire assessing motivation to change in eating disorders - the Stages of Change Questionnaire for Eating Disorders (SOCQ-ED)}, series = {Psychotherapie, Psychosomatik, medizinische Psychologie}, volume = {62}, journal = {Psychotherapie, Psychosomatik, medizinische Psychologie}, number = {12}, publisher = {Thieme}, doi = {10.1055/s-0032-1321882}, pages = {450 -- 455}, year = {2012}, abstract = {The present study describes the development and validation of a German questionnaire assessing motivation to change in individuals with eating disorders (Stages of Change Questionnaire-Eating Disorders, SOCQ-ED). The SOCQ-ED measures stages of change separately for each eating disorder symptom domain. Psychometric properties were assessed in a sample of N=63 women with Anorexia Nervosa or Bulimia Nervosa. Test-retest reliability ranged from rtt=0.42 to 0.78 (Mdn=0.56), correlations with the University of Rhode Island Change Assessment were between r=0.21 and 0.32 and correlations with measurements of eating pathology ranged from r=0.19 to 0.46. The results provide initial support for the reliability and validity of the SOCQ-ED.}, language = {de} }