<?xml version="1.0" encoding="UTF-8"?><rss version="2.0"
	xmlns:content="http://purl.org/rss/1.0/modules/content/"
	xmlns:wfw="http://wellformedweb.org/CommentAPI/"
	xmlns:dc="http://purl.org/dc/elements/1.1/"
	xmlns:atom="http://www.w3.org/2005/Atom"
	xmlns:sy="http://purl.org/rss/1.0/modules/syndication/"
	xmlns:slash="http://purl.org/rss/1.0/modules/slash/"
	>

<channel>
	<title>UHPLC-QTOF-MS &#8211; Science</title>
	<atom:link href="https://scienmag.com/tag/uhplc-qtof-ms/feed/" rel="self" type="application/rss+xml" />
	<link>https://scienmag.com</link>
	<description></description>
	<lastBuildDate>Wed, 07 Oct 2026 18:04:18 +0000</lastBuildDate>
	<language>en-US</language>
	<sy:updatePeriod>
	hourly	</sy:updatePeriod>
	<sy:updateFrequency>
	1	</sy:updateFrequency>
	<generator>https://wordpress.org/?v=7.1.3</generator>

<image>
	<url>https://scienmag.com/wp-content/uploads/2024/07/cropped-scienmag_ico-32x32.jpg</url>
	<title>UHPLC-QTOF-MS &#8211; Science</title>
	<link>https://scienmag.com</link>
	<width>32</width>
	<height>32</height>
</image> 
<site xmlns="com-wordpress:feed-additions:1">73899611</site>	<item>
		<title>Sweetpotato Leaves Revealed as Potent Fat-Blocking Compounds Vary by Variety</title>
		<link>https://scienmag.com/sweetpotato-leaves-revealed-as-potent-fat-blocking-compounds-vary-by-variety/</link>
		
		<dc:creator><![CDATA[Alan Morgan]]></dc:creator>
		<pubDate>Wed, 07 Oct 2026 18:04:18 +0000</pubDate>
				<category><![CDATA[Agriculture]]></category>
		<category><![CDATA[anti-obesity]]></category>
		<category><![CDATA[anti-obesity potential of sweetpotato vines]]></category>
		<category><![CDATA[China]]></category>
		<category><![CDATA[Chinese sweetpotato varieties research]]></category>
		<category><![CDATA[cultivar variation]]></category>
		<category><![CDATA[fat-blocking properties of sweetpotato varieties]]></category>
		<category><![CDATA[food waste valorization]]></category>
		<category><![CDATA[functional foods]]></category>
		<category><![CDATA[glycolipids in sweetpotato leaves]]></category>
		<category><![CDATA[Ipomoea batatas]]></category>
		<category><![CDATA[molecular docking]]></category>
		<category><![CDATA[natural inhibitors]]></category>
		<category><![CDATA[pancreatic lipase]]></category>
		<category><![CDATA[pancreatic lipase inhibition by sweetpotato extracts]]></category>
		<category><![CDATA[plant-based dietary fat inhibitors]]></category>
		<category><![CDATA[polyphenols and anthocyanins in sweetpotato leaves]]></category>
		<category><![CDATA[potential]]></category>
		<category><![CDATA[resin glycosides]]></category>
		<category><![CDATA[sustainable utilization of sweetpotato foliage]]></category>
		<category><![CDATA[sweetpotato]]></category>
		<category><![CDATA[sweetpotato cultivars and chemical profiles]]></category>
		<category><![CDATA[sweetpotato germplasm diversity]]></category>
		<category><![CDATA[sweetpotato leaf bioactive compounds]]></category>
		<category><![CDATA[UHPLC-QTOF-MS]]></category>
		<guid isPermaLink="false">https://scienmag.com/?p=245285</guid>

					<description><![CDATA[A survey of 22 Chinese sweetpotato cultivars shows that resin glycosides in the crop's discarded leaves and stems vary dramatically in their ability to inhibit pancreatic lipase, with specific acyl substituents explaining the difference.]]></description>
										<content:encoded><![CDATA[<p>The sweetpotato is one of humanity&#8217;s most dependable staple crops, with global production exceeding 90 million tonnes a year. China dominates that harvest, growing 56.7 percent of the world&#8217;s supply and maintaining the largest germplasm database on record, with 423 registered varieties as of 2023. Yet for all the attention devoted to the starchy storage roots, the plant&#8217;s aerial parts—the leaves and stems—remain an enormous, largely wasted resource. Farmers typically discard this biomass after harvest, even though it is packed with polyphenols, anthocyanins, caffeic acid derivatives, and a family of unusual glycolipids called resin glycosides that have recently emerged as surprisingly powerful inhibitors of pancreatic lipase, the enzyme that breaks down dietary fat in the human gut.</p>
<p>A new study published in the Journal of Agriculture and Food Research has now mapped this hidden chemical diversity across 22 commonly cultivated Chinese sweetpotato varieties, and the results reveal a striking pattern: the anti-obesity potential of sweetpotato vines depends dramatically on which cultivar you grow. The research team, led by Qingtong Xie and Dejian Huang of the National University of Singapore together with collaborators in China, obtained fresh aerial parts from the National Sweetpotato In Vitro Genebank at the Xuzhou Institute of Agricultural Sciences. The 22 accessions spanned four functional categories—leafy vegetable varieties, fresh-consumption types, starch-processing cultivars, and anthocyanin-rich functional food lines—including widely planted staples such as Xushu 18, which alone covered 1.97 million acres in 2015.</p>
<p>The researchers freeze-dried and ground the entire above-ground biomass, then extracted the resin glycosides using dichloromethane followed by methanol dissolution and silica gel column chromatography. Extraction yields ranged from 0.42 to 0.87 percent of the dried biomass, with the ornamental and leafy variety Xucaiguanshu 1 producing the highest yield. To measure biological activity, the team turned to a standard pancreatic lipase assay based on p-nitrophenyl palmitate, a synthetic substrate whose cleavage releases a yellow product measurable at 410 nanometers. By tracking the initial rate of product formation in the presence and absence of each extract, the researchers calculated the concentration needed to inhibit half of the enzyme&#8217;s activity, the IC50 value, and expressed each sample&#8217;s potency as an orlistat equivalence—the amount of the pharmaceutical lipase blocker orlistat that would deliver the same inhibition per microgram of sample.</p>
<p>The spread in activity was remarkable. Yanshu 25, a fresh-consumption variety, was the clear champion, inhibiting lipase with an orlistat equivalence of 1.599 nanograms per microgram of extract and an IC50 of just 17.9 micrograms per milliliter. The starch cultivars Xushu 41 and Xushu 44 followed closely behind. At the other end of the spectrum, Xushu 22 and Sushu 8 were roughly four times weaker, with IC50 values above 53 micrograms per milliliter. To put these numbers in context, the best sweetpotato extracts outperformed many previously reported plant-derived lipase inhibitors, including carpesterol from Solanum stramonifolium and bamboo flavonoids, and even edged out resin glycosides from water spinach, a relative in the same plant family. Intriguingly, the researchers found no correlation between a cultivar&#8217;s intended agricultural use and its lipase-blocking power, a reminder that agronomic traits like starch content and phytochemical traits like resin glycoside production are governed by largely independent genetic networks.</p>
<p>To understand why some varieties are so much more potent, the team selected the three strongest and three weakest performers and profiled their resin glycosides using ultra-high-performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry in negative ionization mode. Against a reference library of 244 known resin glycosides, they tentatively annotated 106 glycoside-related signals, spanning one trisaccharide, 24 tetrasaccharide, and 81 pentasaccharide compounds. Sushu 8 showed the least chemical diversity with 87 compounds detected, while Xushu 44 topped the list with 105. Principal component analysis of the full profiles revealed four distinct chemical groupings among the cultivars but, crucially, no clean separation between high- and low-activity samples—strong evidence that overall composition matters less than the presence of specific molecular structures.</p>
<p>That hypothesis was confirmed by a supervised statistical approach. Orthogonal partial least squares-discriminant analysis cleanly segregated the high- and low-activity groups with excellent fit and predictive power, and flagged 16 differential resin glycoside features. Fifteen of these were enriched in the potent cultivars, including leptophyllin A, woodrosin I, batatoside J, and operculin XV, while a single compound, intrapilosin III, predominated in the weak performers. All of the differential molecules share a characteristic architecture: a sugar core of four or five units built from glucose, rhamnose, and fucose, linked to jalapinolic acid, an 11-hydroxyhexadecanoic acid that cyclizes with the sugar to form a signature macrolactone ring. The remaining hydroxyl groups carry variable fatty acyl decorations—2-methylbutanoyl, decanoyl, dodecanoyl, cinnamoyl, tigloyl, and others—that give the family its extraordinary structural variety.</p>
<p>Three acyl substituents stood out among the active compounds. The 2-methylbutanoyl group appeared in 11 of the 15 high-activity markers, consistent with earlier work showing that swapping this group for tiglate in related molecules shifts their predicted binding away from lipase&#8217;s known sites. Dodecanoyl, a medium-chain fatty acid, appeared in six markers and had previously been implicated in competitive lipase inhibition by purified pescaprein III. Most intriguingly, the cinnamoyl group showed up in five markers—the first time this aromatic substituent has been linked to lipase inhibition in sweetpotato aerial parts. The connection is chemically plausible, since cinnamic acid itself inhibits pancreatic lipase with an IC50 of about 39 micrograms per milliliter and reduced serum lipase activity in high-fat-diet-fed rats, while caffeoylquinic acids block the enzyme by hydrogen-bonding to its catalytic triad of serine, aspartate, and histidine residues.</p>
<p>Computer simulations added a structural dimension to these correlations. Docking leptophyllin A, the top statistical marker, into human pancreatic lipase yielded a favorable binding energy of −6.555 kilocalories per mole and revealed hydrogen bonds between the sugar moiety and six amino acid residues, including Thr292, Arg339, and Asp387. The fatty acyl chains made extensive hydrophobic contacts with surrounding residues, and notably, the molecule bound outside the enzyme&#8217;s catalytic center—consistent with the noncompetitive inhibition pattern previously observed for sweetpotato resin glycoside mixtures. Interestingly, related resin glycosides from Calystegia hederacea that carry only short, branched acyl chains are predicted to bind within the catalytic site instead, suggesting that different acylation patterns may steer these molecules toward distinct inhibitory mechanisms, several of which can converge on potent activity.</p>
<p>As a practical screening shortcut, the team also hydrolyzed the resin glycosides with hot alkali to release their acyl components and analyzed the products by gas chromatography–mass spectrometry. The two most active cultivars, Yanshu 25 and Xushu 44, contained the highest levels of decanoic acid, dodecanoic acid, and cinnamic acid, while the weak performers had far less—though Xushu 41 broke the pattern, apparently compensating with an abundance of muricatin and obrizabin-type glycosides instead. The authors caution that their assay is a rapid in vitro screen, and that cell-based and animal studies, plus work with purified individual compounds, will be needed to confirm physiological relevance. Still, the study delivers an actionable message: millions of tonnes of discarded sweetpotato vines are not uniform waste but a variable reservoir of natural fat-blocking molecules, and choosing the right variety—Yanshu 25 at the top of the list—could turn an agricultural by-product into a functional food ingredient for fighting obesity.</p>
<p><strong>Subject of Research:</strong> Cultivar-dependent resin glycoside profiles and pancreatic lipase inhibitory activity in sweetpotato aerial parts</p>
<p><strong>Article Title:</strong> Unraveling Cultivar-Dependent Resin Glycoside Profiles and Pancreatic Lipase Inhibitory Activity in Aerial Parts of Commonly Cultivated Sweetpotatoes ( Ipomoea batatas ) in China</p>
<p><strong>Article References:</strong> Xie, Q., Lin, Y., Song, Z., Lu, Y., Shi, X., Cao, Q., Liu, T., &amp; Huang, D. (2026). Unraveling Cultivar-Dependent Resin Glycoside Profiles and Pancreatic Lipase Inhibitory Activity in Aerial Parts of Commonly Cultivated Sweetpotatoes (Ipomoea batatas) in China. <em>Journal of Agriculture and Food Research</em>, Article 103354. <a href="https://doi.org/10.1016/j.jafr.2026.103354" rel="noopener noreferrer">https://doi.org/10.1016/j.jafr.2026.103354</a></p>
<p><strong>Image Credits:</strong> AI Generated</p>
<p><strong>DOI:</strong> <a href="https://doi.org/10.1016/j.jafr.2026.103354" rel="noopener noreferrer">10.1016/j.jafr.2026.103354</a></p>
<p><strong>Keywords:</strong> sweetpotato, resin glycosides, pancreatic lipase, anti-obesity, Ipomoea batatas, cultivar variation, UHPLC-QTOF-MS, molecular docking, functional foods, food waste valorization, natural inhibitors, China</p>
]]></content:encoded>
					
		
		
		<post-id xmlns="com-wordpress:feed-additions:1">245285</post-id>	</item>
		<item>
		<title>Machine Learning Reads Tea Leaves&#8217; Chemical Fingerprints to Pinpoint Their Mountain Origins</title>
		<link>https://scienmag.com/machine-learning-reads-tea-leaves-chemical-fingerprints-to-pinpoint-their-mountain-origins/</link>
		
		<dc:creator><![CDATA[Teresa Odom]]></dc:creator>
		<pubDate>Wed, 30 Sep 2026 18:20:59 +0000</pubDate>
				<category><![CDATA[Chemistry]]></category>
		<category><![CDATA[chemical analysis of tea leaves]]></category>
		<category><![CDATA[Chinese tea provenance]]></category>
		<category><![CDATA[Enshi]]></category>
		<category><![CDATA[environmental influence on plant chemistry]]></category>
		<category><![CDATA[food authenticity]]></category>
		<category><![CDATA[food chemistry]]></category>
		<category><![CDATA[food chemistry research]]></category>
		<category><![CDATA[geographic traceability in agriculture]]></category>
		<category><![CDATA[geographical origin]]></category>
		<category><![CDATA[Machine learning]]></category>
		<category><![CDATA[machine learning in food authenticity]]></category>
		<category><![CDATA[Metabolomics]]></category>
		<category><![CDATA[mountain-specific tea chemical profiles]]></category>
		<category><![CDATA[plant metabolite profiling]]></category>
		<category><![CDATA[polyphenols]]></category>
		<category><![CDATA[Random Forest]]></category>
		<category><![CDATA[tea]]></category>
		<category><![CDATA[tea authentication methods]]></category>
		<category><![CDATA[Tea leaf chemical fingerprinting]]></category>
		<category><![CDATA[tea production and quality control]]></category>
		<category><![CDATA[terroir]]></category>
		<category><![CDATA[traceability]]></category>
		<category><![CDATA[UHPLC-QTOF-MS]]></category>
		<category><![CDATA[untargeted metabolomics for geographical origin]]></category>
		<guid isPermaLink="false">https://scienmag.com/?p=218014</guid>

					<description><![CDATA[Researchers in China combined untargeted metabolomics and machine learning to trace fresh tea leaves from Enshi Prefecture back to their exact county of origin with 100 percent accuracy.]]></description>
										<content:encoded><![CDATA[<p>In the mist-wrapped mountains of Enshi Prefecture in China&#8217;s Hubei Province, every tea leaf carries a chemical diary of the place where it grew. A new study published in Food Chemistry: X shows that this diary can be read, decoded, and used to trace a leaf back to one of six tea-producing counties with startling precision. By combining untargeted metabolomics with machine learning, researchers demonstrated that fresh tea leaves, long before any processing begins, already possess metabolic fingerprints distinctive enough to reveal their geographical origin. The work offers a scientific foundation for authenticity testing in a tea market increasingly obsessed with provenance, and it reveals just how deeply the environment writes itself into plant chemistry.</p>
<p>The research team, led by Liangji Wu and Ruixin Lou, collected 47 fresh tea leaf samples from georeferenced sites across six core producing counties: Badong, Enshi, Hefeng, Lichuan, Xuan&#8217;en, and Xianfeng. The samples represented 17 different cultivars, and to eliminate seasonal bias, all harvesting was completed within a strict five-day window from April 1 to 5, 2024. Leaves were fixed in a microwave oven on the day of harvest, freeze-dried, and stored at minus 80 degrees Celsius until analysis. This careful sampling design matters because the study&#8217;s central question, whether geography alone stamps a recognizable chemical signature onto raw material, could easily be confounded by cultivar differences or harvest timing. The sampling sites spanned three altitude categories, from 400 meters up to and above 1,000 meters, allowing the team to probe whether elevation, often romanticized as the key to premium tea, actually drives the chemical differences that matter.</p>
<p>The first analytical layer was conventional: the team quantified the classic quality markers of tea chemistry, including tea polyphenols, free amino acids, theanine, caffeine, catechins, flavonoids, and soluble sugars, using national standard methods and high-performance liquid chromatography. Even across 17 cultivars, the six counties showed significant regional differences in these components. Badong, Xianfeng, and Xuan&#8217;en emerged as regions of abundant secondary metabolism, with high levels of soluble sugars, polyphenols, and flavonoids. Badong in particular recorded the highest contents of soluble sugar, caffeine, and the ester-type catechin EGCG, alongside elevated levels of the non-esterified catechins EGC and GC. Hefeng told a different story entirely, displaying a classic high-nitrogen, low-phenol profile: its total free amino acid and theanine contents were the highest of all six regions, promising the fresh, brisk, umami-tinged character prized in premium green teas. Lichuan showed a curious combination of high flavonoids and soluble sugars with unusually low polyphenols and gallic acid, while Enshi maintained a balanced, moderate profile.</p>
<p>Then came the deeper dive. Using an ultra-high-performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry platform, the researchers putatively annotated 1,713 metabolites across the samples. The metabolite classes were dominated by amino acids and derivatives at 23.1 percent and organic acids at 19.1 percent, followed by benzene derivatives, lipids, flavonoids, phenolic acids, alkaloids, nucleotides, and terpenoids. Principal component analysis showed that samples from most counties overlapped considerably, with one striking exception: Badong, the only riverside county, sitting in the northeast corner of the prefecture, separated cleanly from the rest. A supervised PLS-DA model sharpened the separation into three clusters, and a nonlinear UMAP dimensionality-reduction analysis achieved complete separation of all six regions, a strong hint that the relationship between geography and metabolism is complex and nonlinear, exactly the kind of pattern that machine learning excels at capturing.</p>
<p>One of the study&#8217;s most interesting negative results concerns altitude. Despite the enduring folklore that higher gardens make better tea, the researchers found that altitude was a surprisingly weak explanatory factor in this dataset. Of 15 core chemical indicators, only ECG and total tea polyphenols showed statistically significant correlations with elevation, and both were weak negative trends. Across the full metabolomic dataset, only 13 of 1,713 metabolites differed significantly across all pairwise comparisons of the three altitude groups, less than 1 percent of the total, with most log2 fold changes concentrated near zero. Free amino acids, theanine, caffeine, and the major catechins all showed scattered, disordered distributions with no linear altitude response. The authors caution that altitude may be partly confounded with county and cultivar distribution, so this should not be read as proof that elevation is biologically irrelevant. But within this sample set, the tidy idea of altitude as the master dial of tea chemistry did not hold up.</p>
<p>What did hold up was the idea of coordinated, region-wide metabolic programs. Screening with a variable importance threshold and false-discovery-rate correction yielded 135 differential metabolites, dominated by polyphenols at 33 percent and peptides at 24 percent, plus organic acids, terpenoids, lipids, nucleotides, and sugars. Xuan&#8217;en and Xianfeng displayed what the authors describe as synergistic high accumulation: flavonoids such as quercetin derivatives and kaempferol-3-rhamnoside, catechin derivatives, alkaloids, organic acids, flavor-relevant nucleosides like guanosine and adenosine, and sugars including sucrose all rose together, suggesting rich taste potential and strong metabolic reserves. Badong instead showed a targeted signature centered on lipid metabolism, with specific accumulation of molecules such as tetranor-12R-HETE, 2-hexenal, and trans-3-hexen-1-ol, hinting at membrane remodeling or lipid signaling specific to its riverside environment. Enshi stood out for peptide-related metabolites, including annotated short peptides such as Phe-Lys-Tyr and Pro-Ile-Tyr, alongside the cyanogenic glycoside linamarin and relatively suppressed polyphenol accumulation.</p>
<p>To formalize these coordinated patterns, the team applied weighted gene co-expression network analysis, a method borrowed from genomics that clusters metabolites sharing correlated abundance patterns into modules. The analysis confirmed that regional differentiation operates at the module level rather than through isolated compounds. Xuan&#8217;en and Xianfeng were both positively correlated with a module containing polyphenols, lipids, organic acids, and nucleosides. Badong showed a positive association with one lipid- and organic-acid-rich module but a negative association with a different lipid-containing module, revealing that even within a single chemical class, different metabolite groups behave in opposing ways across regions. Enshi was positively associated with a peptide-heavy module. These module-level associations provided the mechanistic texture behind the raw classification numbers and identified candidate metabolite groups for future validation.</p>
<p>The climax of the study was a three-way machine learning contest. Support vector machines, XGBoost, and random forest classifiers were trained on the metabolomic features to assign leaves to their six counties of origin. The SVM struggled at 80 percent accuracy, confusing Badong with Lichuan and blurring the boundary around Xianfeng. XGBoost improved to 90 percent but still stumbled on the chemically similar pair of Xuan&#8217;en and Xianfeng. The random forest model, built with 1,000 trees, was the runaway winner: after five-fold cross-validation for parameter tuning, it classified every sample in the internal test subset correctly, achieving 100 percent accuracy with an AUC of 1.00 for each origin. Shapley additive explanations analysis then opened the black box, revealing that purine-related metabolites were the star witnesses. Adenosine ranked as the single most important discriminant feature, followed by adenosine monophosphate and guanosine, compounds tied to the purine turnover that underpins caffeine biosynthesis, a pathway known to respond to temperature and drought. Flavonoid glycosides, organic acids such as geranic acid, sugars, and lipids rounded out the top 20 features, confirming that no single compound acts as a universal origin marker.</p>
<p>The implications stretch well beyond Enshi. Tea fraud, from mislabeled origins to counterfeit premium grades, is a persistent problem in a global market where provenance commands real money, and chemical traceability tools are increasingly seen as the antidote. This study demonstrates that the raw material itself, not the finished, processed product, already contains sufficient information for forensic-grade origin discrimination, and that the information is distributed across coordinated metabolic modules shaped by local environments. The authors are appropriately measured about the road ahead: the 100 percent accuracy reflects performance on the current cohort, and validation with independent samples from multiple harvest seasons and plantations, plus confirmation of candidate biomarkers with authentic standards and targeted mass spectrometry, will be needed before these metabolic fingerprints become robust, courtroom-ready evidence. But the conceptual advance is clear. Terroir is not a marketing myth; it is a measurable, machine-readable pattern written in polyphenols, peptides, and purines, and scientists are now learning to read it leaf by leaf.</p>
<p><strong>Subject of Research:</strong> Metabolomic fingerprinting and machine learning for geographical origin discrimination of fresh tea leaves</p>
<p><strong>Article Title:</strong> Metabolomic signatures and machine learning-based geographical origin discrimination of fresh tea leaves from Enshi Prefecture</p>
<p><strong>Article References:</strong> Wu, L., Lou, R., Li, K., &amp; Hou, T. (2026). Metabolomic signatures and machine learning-based geographical origin discrimination of fresh tea leaves from Enshi Prefecture. <em>Food Chemistry: X, 39</em>, Article 104493. <a href="https://doi.org/10.1016/j.fochx.2026.104493" rel="noopener noreferrer">https://doi.org/10.1016/j.fochx.2026.104493</a></p>
<p><strong>Image Credits:</strong> AI Generated</p>
<p><strong>DOI:</strong> <a href="https://doi.org/10.1016/j.fochx.2026.104493" rel="noopener noreferrer">10.1016/j.fochx.2026.104493</a></p>
<p><strong>Keywords:</strong> tea, metabolomics, machine learning, geographical origin, Enshi, food authenticity, random forest, terroir, UHPLC-QTOF-MS, polyphenols, traceability, food chemistry</p>
]]></content:encoded>
					
		
		
		<post-id xmlns="com-wordpress:feed-additions:1">218014</post-id>	</item>
	</channel>
</rss>
