{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T16:54:46Z","timestamp":1787072086613,"version":"build-2736575974"},"reference-count":36,"publisher":"American Chemical Society (ACS)","issue":"32","license":[{"start":{"date-parts":[[2026,8,3]],"date-time":"2026-08-03T00:00:00Z","timestamp":1785715200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["2140478"],"award-info":[{"award-number":["2140478"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R16GM149468"],"award-info":[{"award-number":["R16GM149468"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100008460","name":"National Center for Complementary and Integrative Health","doi-asserted-by":"publisher","award":["F31AT011471"],"award-info":[{"award-number":["F31AT011471"]}],"id":[{"id":"10.13039\/100008460","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,18]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Despite their importance in botanical research, many herbaria worldwide have closed due to high maintenance costs and limited funding. These collections are especially valuable today, in the era of plant metabolomics, as they allow access to species that are typically inaccessible or otherwise difficult to recollect, enabling analysis through both untargeted and supervised methods. This study highlights this potential by analyzing historic samples of medicinal Aconitum from the New York Botanical Garden Rusby Collection. We hypothesized that applying modern LC\u2013MS metabolomic techniques to historic plant collections would reveal chemical variation in medicinally important metabolites over time. Untargeted analysis facilitated chemotaxonomic identification of unidentified Aconitum samples in the collection. Three diester diterpenoid alkaloids, along with their derivatives, were identified and compared across specimens. Even after more than a century, several of these compounds were detectable, although detection varied among samples. Supervised analysis was used to identify additional chemical features useful as Aconitum marker compounds at the species level. By curating and prioritizing historic collections, future researchers can better understand the phytochemical profiles of key medicinal plants and how these profiles change over time.<\/jats:p>","DOI":"10.1021\/acsomega.5c11200","type":"journal-article","created":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T14:33:59Z","timestamp":1785854039000},"page":"47276-47284","source":"Crossref","is-referenced-by-count":0,"title":["UPLC-qToF-MSE Metabolomics to Investigate\nCentury-Old Botanicals: A Case Study of Medicinal Aconite"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4960-0723","authenticated-orcid":true,"given":"Ella T.","family":"Vardeman","sequence":"first","affiliation":[{"name":"City University of New York , , 365 Fifth Avenue , , ,","place":["New York, New York, United States, 10016"]},{"name":"City University of New York , , 250 Bedford Park Boulevard , , ,","place":["Bronx, New York, United States, 10468"]},{"name":"New York Botanical Garden , , 29000 Southern Boulevard , , ,","place":["Bronx, New York, United States, 10458"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiyan","family":"Ni","sequence":"additional","affiliation":[{"name":"City University of New York , , 365 Fifth Avenue , , ,","place":["New York, New York, United States, 10016"]},{"name":"City University of New York , , 250 Bedford Park Boulevard , , ,","place":["Bronx, New York, United States, 10468"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Matthew","family":"Pace","sequence":"additional","affiliation":[{"name":"New York Botanical Garden , , 29000 Southern Boulevard , , ,","place":["Bronx, New York, United States, 10458"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1682-2696","authenticated-orcid":true,"given":"Edward J.","family":"Kennelly","sequence":"additional","affiliation":[{"name":"City University of New York , , 365 Fifth Avenue , , ,","place":["New York, New York, United States, 10016"]},{"name":"City University of New York , , 250 Bedford Park Boulevard , , ,","place":["Bronx, New York, United States, 10468"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,3]]},"reference":[{"key":"2026081810490984900_cit1","doi-asserted-by":"publisher","first-page":"145","DOI":"10.1016\/j.explore.2006.12.010","article-title":"The value\nof museum collections in the 21st century","volume":"3","author":"Lee","year":"2007","journal-title":"Explore"},{"key":"2026081810490984900_cit2","volume-title":"Index\nHerbariorum (updated continuously). Index Herbariorum: A Global Directory\nof Public Herbaria and Associated Staff. New York Botanical Garden"},{"issue":"5","key":"2026081810490984900_cit3","doi-asserted-by":"publisher","first-page":"412","DOI":"10.1016\/j.tree.2022.11.015","article-title":"The herbarium\nof the future","volume":"38","author":"Davis","year":"2023","journal-title":"TREE"},{"issue":"1","key":"2026081810490984900_cit4","doi-asserted-by":"publisher","first-page":"36","DOI":"10.3390\/d16010036","article-title":"Strengthening\npartnerships to safeguard the future of herbaria","volume":"16","author":"Thiers","year":"2024","journal-title":"Diversity"},{"issue":"6687","key":"2026081810490984900_cit5","doi-asserted-by":"publisher","first-page":"1035","DOI":"10.1126\/science.ado9732","article-title":"Collections\nare truly priceless","volume":"383","author":"Davis","year":"2024","journal-title":"Science"},{"issue":"8","key":"2026081810490984900_cit6","doi-asserted-by":"publisher","first-page":"507","DOI":"10.1093\/biosci\/biae031","article-title":"Duke\u2019s herbarium merits continued enhancement,\nnot dissolution","volume":"74","author":"Thiers","year":"2024","journal-title":"BioScience"},{"issue":"7","key":"2026081810490984900_cit7","doi-asserted-by":"publisher","first-page":"963","DOI":"10.3732\/ajb.1700125","article-title":"Herbarium specimens as exaptations:\nNew uses for old\ncollections","volume":"104","author":"Heberling","year":"2017","journal-title":"A. J. Bot."},{"issue":"2","key":"2026081810490984900_cit8","doi-asserted-by":"publisher","first-page":"433","DOI":"10.1111\/nph.17133","article-title":"Reversing extinction trends: new uses of (old) herbarium\nspecimens to accelerate conservation action on threatened species","volume":"230","author":"Albani Rocchetti","year":"2021","journal-title":"New Phytol."},{"issue":"8013","key":"2026081810490984900_cit9","doi-asserted-by":"publisher","first-page":"843","DOI":"10.1038\/s41586-024-07324-0","article-title":"Phylogenomics and the\nrise of the angiosperms","volume":"629","author":"Zuntini","year":"2024","journal-title":"Nature"},{"issue":"2","key":"2026081810490984900_cit10","doi-asserted-by":"publisher","first-page":"180","DOI":"10.2179\/0008-7475.84.2.180","article-title":"Vascular plant flora\nof Stone Mountain Park, DeKalb County, Georgia, based on digitized\nspecimens in the University of Georgia Herbarium (GA)","volume":"84","author":"Zomlefer","year":"2019","journal-title":"Castanea"},{"key":"2026081810490984900_cit11","doi-asserted-by":"publisher","first-page":"1095","DOI":"10.1002\/ppp3.70052","article-title":"Repositories of biocultural diversity:\nToward best practices for empowering ethnobotany in digital herbaria","volume":"8","author":"Hart","year":"2026","journal-title":"Plants People Planet"},{"issue":"19","key":"2026081810490984900_cit12","doi-asserted-by":"publisher","first-page":"7604","DOI":"10.1021\/acs.jafc.2c08372","article-title":"Comprehensive metabolite\nprofiling of two edible Garcinia species based on\nUPLC-ESI-QTOF-MSE coupled with bioactivity assays","volume":"71","author":"Lin","year":"2023","journal-title":"J. Agric. Food Chem."},{"issue":"5","key":"2026081810490984900_cit13","doi-asserted-by":"publisher","first-page":"1585","DOI":"10.1021\/acs.jafc.8b04035","article-title":"Metabolic profiling of different parts of Acer truncatum from the Mongolian plateau using UPLC-QTOF-MS with comparative bioactivity\nassays","volume":"67","author":"Gu","year":"2019","journal-title":"J. Agric. Food Chem."},{"key":"2026081810490984900_cit14","doi-asserted-by":"publisher","first-page":"1877","DOI":"10.3389\/fpls.2018.01877","article-title":"Hundred fifty\nyears of herbarium collections provide a reliable resource of volatile\nterpenoid profiles showing strong species effect in four medicinal\nspecies of Salvia across the Mediterranean","volume":"9","author":"Foutami","year":"2018","journal-title":"Front. Plant Sci."},{"issue":"4","key":"2026081810490984900_cit15","doi-asserted-by":"publisher","first-page":"771","DOI":"10.1002\/tax.12120","article-title":"Can biochemical phenotype, obtained\nfrom herbarium samples, help taxonomic decisions? \u2013 A case\nstudy using Gentianaceae","volume":"68","author":"Afzan","year":"2019","journal-title":"Taxon"},{"issue":"3","key":"2026081810490984900_cit16","doi-asserted-by":"publisher","first-page":"521","DOI":"10.1016\/j.jep.2004.09.049","article-title":"The value of plant\ncollections in ethnopharmacology:\na case study of an 85-year-old black cohosh (Actaea racemosa L.) sample","volume":"96","author":"Jiang","year":"2005","journal-title":"J. Ethnopharmacol."},{"issue":"2\u20133","key":"2026081810490984900_cit17","doi-asserted-by":"publisher","first-page":"138","DOI":"10.1016\/j.funbio.2017.11.007","article-title":"Suitability\nof dried herbarium specimens for NMR metabolomics of mushrooms. A\ncomparison of four species of the genera Kuehneromyces and Hypholoma (Strophariaceae)","volume":"122","author":"Jafari","year":"2018","journal-title":"Fungal Biol."},{"issue":"6","key":"2026081810490984900_cit18","doi-asserted-by":"publisher","first-page":"3251","DOI":"10.3390\/ijms22063251","article-title":"Untargeted\nin silico compound classification\u2500A novel metabolomics method\nto assess the chemodiversity in bryophytes","volume":"22","author":"Peters","year":"2021","journal-title":"Int. J. Mol. Sci."},{"issue":"14","key":"2026081810490984900_cit19","doi-asserted-by":"publisher","first-page":"4037","DOI":"10.1021\/acs.jafc.1c00708","article-title":"Use of herbarium\nvoucher specimens to investigate phytochemical\ncomposition in poisonous plant research","volume":"69","author":"Cook","year":"2021","journal-title":"J.\nAgric. Food Chem."},{"key":"2026081810490984900_cit20","doi-asserted-by":"publisher","first-page":"1139215","DOI":"10.3389\/fpls.2023.1139215","article-title":"The known,\nunknown,\nand the intriguing about members of a critically endangered traditional\nmedicinal plant genus Aconitum","volume":"14","author":"Kakkar","year":"2023","journal-title":"Front. Plant Sci."},{"key":"2026081810490984900_cit21","doi-asserted-by":"crossref","first-page":"81","DOI":"10.1007\/978-3-030-16807-0_9","article-title":"Aconitum napellus\nL. (Ranunculaceae)","volume-title":"Handbook of 200 Medicinal\nPlants","author":"Akbar","year":"2020"},{"issue":"9","key":"2026081810490984900_cit22","first-page":"888","article-title":"Aconite: a case study in doctrinal conflict and the\nmeaning of scientific medicine","volume":"60","author":"Haller","year":"1984","journal-title":"Bull. N. Y.\nAcad. Med."},{"key":"2026081810490984900_cit23","doi-asserted-by":"publisher","first-page":"100393","DOI":"10.1016\/j.prmcm.2024.100393","article-title":"A mini review on Aconitum ferox: A\ntraditional Chinese plant","volume":"10","author":"Sharma","year":"2024","journal-title":"Pharmacol. Res. Mod.\nChin. Med."},{"key":"2026081810490984900_cit24","volume-title":"The Pharmacopoeia of\nthe United States of America","author":"Spalding","year":"1851"},{"key":"2026081810490984900_cit25","doi-asserted-by":"publisher","first-page":"115270","DOI":"10.1016\/j.jep.2022.115270","article-title":"Aconitine: A review\nof its pharmacokinetics, pharmacology, toxicology and detoxification","volume":"293","author":"Gao","year":"2022","journal-title":"J. Ethnopharmacol."},{"key":"2026081810490984900_cit26","doi-asserted-by":"publisher","first-page":"94","DOI":"10.1016\/j.quaint.2015.12.025","article-title":"Poison, plants\nand Palaeolithic hunters.\nAn analytical method to investigate the presence of plant poison on\narchaeological artefacts","volume":"427","author":"Borgia","year":"2017","journal-title":"Quant. Int."},{"issue":"1","key":"2026081810490984900_cit27","first-page":"29","article-title":"Study on quality\nchanges of radix\nAconiti lateralis praeparata under different storage conditions","volume":"32","author":"Shu","year":"2009","journal-title":"J. Chin. Med. Mater."},{"key":"2026081810490984900_cit28","doi-asserted-by":"publisher","first-page":"106403","DOI":"10.1016\/j.fitote.2025.106403","article-title":"Metabolomic, antibacterial, and ethnobotanical investigation\nof a Caribbean chew stick (bejuco de Indio), Gouania lupuloides (L.) Urb","volume":"182","author":"Vardeman","year":"2025","journal-title":"Fitoterapia"},{"issue":"07","key":"2026081810490984900_cit29","doi-asserted-by":"publisher","first-page":"773","DOI":"10.1055\/s-2008-1074531","article-title":"Chemotaxonomic\nstudy of medicinal Taxus species with fingerprint\nand multivariate analysis","volume":"74","author":"Ge","year":"2008","journal-title":"Planta Med."},{"issue":"7","key":"2026081810490984900_cit30","doi-asserted-by":"publisher","first-page":"641","DOI":"10.1038\/nmeth.4346","article-title":"Principal component analysis","volume":"14","author":"Lever","year":"2017","journal-title":"Nat. Methods"},{"issue":"7","key":"2026081810490984900_cit31","doi-asserted-by":"publisher","first-page":"1557","DOI":"10.1021\/acs.jnatprod.4c01458","article-title":"Prediction of bioactive metabolites\nfrom American Aconitum using network integrating\ncellular morphological\nprofiling and mass spectrometry data","volume":"88","author":"Zhao","year":"2025","journal-title":"J. Nat.\nProd."},{"key":"2026081810490984900_cit32","doi-asserted-by":"publisher","first-page":"113713","DOI":"10.1016\/j.jpba.2020.113713","article-title":"Chemical constituents in different parts of seven species\nof Aconitum based on UHPLC-Q-TOF\/MS","volume":"193","author":"Chen","year":"2021","journal-title":"J. Pharm. Biomed. Anal."},{"issue":"1","key":"2026081810490984900_cit33","doi-asserted-by":"publisher","first-page":"31286","DOI":"10.1038\/s41598-025-14764-9","article-title":"Uncovering\nthe poisonous aconitine containing plants in homemade herbal liquor\nusing a convergent approach","volume":"15","author":"Intharuksa","year":"2025","journal-title":"Sci. Rep."},{"issue":"1","key":"2026081810490984900_cit34","doi-asserted-by":"publisher","first-page":"18","DOI":"10.1016\/j.jep.2009.07.031","article-title":"Aconitum in Traditional\nChinese Medicine\u2500A valuable drug or an unpredictable risk?","volume":"126","author":"Singhuber","year":"2009","journal-title":"J. Ethnopharmacol."},{"key":"2026081810490984900_cit35","doi-asserted-by":"publisher","first-page":"367","DOI":"10.3389\/fphar.2016.00367","article-title":"Ester hydrolysis\ndifferentially reduces\naconitine-induced anti-hypersensitivity and acute neurotoxicity: Involvement\nof spinal microglial dynorphin expression and implications for Aconitum processing","volume":"7","author":"Li","year":"2016","journal-title":"Front. Pharmacol."},{"issue":"1","key":"2026081810490984900_cit36","doi-asserted-by":"publisher","first-page":"92","DOI":"10.2174\/2213235X11301010092","article-title":"Multivariate analysis in metabolomics","volume":"1","author":"Worley","year":"2012","journal-title":"Curr. Metabol."}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.5c11200","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/32\/47276\/66362526\/acsomega.5c11200.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/32\/47276\/66362526\/acsomega.5c11200.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T16:21:22Z","timestamp":1787070082000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/acsodf\/article\/11\/32\/47276\/5238716\/UPLC-qToF-MSE-Metabolomics-to-Investigate-Century"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,3]]},"references-count":36,"journal-issue":{"issue":"32","published-online":{"date-parts":[[2026,8,3]]},"published-print":{"date-parts":[[2026,8,18]]}},"URL":"https:\/\/doi.org\/10.1021\/acsomega.5c11200","relation":{},"ISSN":["2470-1343"],"issn-type":[{"value":"2470-1343","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,3]]}}}