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Biomedical subjects

Thomas Schultz

Publications and source records attributed to Thomas Schultz.

8 recordsLinked to original sources

Automated segmentation and length measurement of metacarpal and phalangeal bones for hand radiograph evaluation.

Evaluating hand and wrist radiographs is essential in pediatric endocrinology and clinical genetics, particularly for the assessment of suspected skeletal anomalies. In this study, we present Auto-Bone-Caliper, an automated system for the segmentation and length measurement of metacarpal and phalangeal (M&P) bones, trained and evaluated on public datasets comprising both normal and dysmorphic cases. We first introduce InstanceSAM, a two-stage framework that detects and segments all 19 M&P bones in pediatric hand radiographs, achieving Dice scores of 98.7% for normal bones and 95.0% for dysmorphic bones. We further develop and evaluate three methods for bone-length estimation, identifying a k-means-based approach as the most accurate, with relative errors of 2.2% for normal bones and 4.5% for dysmorphic bones. Our automated pipeline, Auto-Bone-Caliper, integrates InstanceSAM with the k-means-based length-estimation method. To enable scale-independent downstream analyses, we derive relative bone-length measures from the automated measurements. Using these relative measures, we statistically compare measurements obtained using Auto-Bone-Caliper on an independent dataset with a healthy reference catalog of normal bone morphologies, observing a high level of agreement (Wasserstein-1 distance = 0.012). Finally, we demonstrate a potential clinical use case of Auto-Bone-Caliper by obtaining relative metacarpophalangeal pattern profiles for three genetic conditions, namely Turner syndrome, achondroplasia, and pseudohypoparathyroidism. Our results highlight the potential of the Auto-Bone-Caliper to streamline and standardize M&P length measurement, providing an objective and reproducible tool suitable for clinical application.

Humans↗

Excited state dynamics and fragmentation channels of the protonated dipeptide H2N-Leu-Trp-COOH.

The excited state dynamics of the isolated and protonated peptide H(2)N-Leu-Trp-COOH are analyzed by fs pump-probe spectroscopy. The peptides are brought into the gas phase by electrospray ionization, and fs pump-probe excitation is detected by fragment ion formation. The pump laser addressed the excited pipi* state of the indole chromophore of the amino acid tryptophan. The subsequent excited state dynamics agreed with a biexponential decay with time constants of 500 fs and 10 ps. This is considerably shorter than the lifetime of neutral tryptophan in solution and in proteins, but similar to isolated, protonated tryptophan. Several models are discussed to explain the experimental results but the detailed quenching mechanism remains unresolved.

Computer Simulation↗

Chiral base mediated transformation of cyclic 1,3-diketones.

Treatment of certain 1,3-diketones with a chiral lithium amide base results in the formation of a non-racemic lithium mono-enolate; these intermediates can be transformed directly into chiral hydroxyketone products by reduction with DIBAL-H in high yield and with selectivities of up to 99% ee.

Journal Article↗

Excited-state decay of hydrocarbon radicals, investigated by femtosecond time-resolved photoionization: ethyl, propargyl, and benzyl.

The excited state decay of the hydrocarbon radicals ethyl, C(2)H(5); propargyl, C(3)H(3); and benzyl, C(7)H(7) was investigated by femtosecond time-resolved photoionization. Radicals were generated by flash pyrolysis of n-propyl nitrite, propargyl bromide, and toluene, respectively. It is shown that the 2 (2)A(') (3s) Rydberg state of ethyl excited at 250 nm decays with a time constant of 20 fs. No residual signal was observed at longer delay times. For the 3 (2)B(1) state of propargyl excited at 255 nm a slower decay with a time constant 50+/-10 fs was determined. The 4 (2)B(2) state of benzyl excited at 255 nm decays within 150+/-30 fs.

Journal Article↗

Application of recently developed computer algorithm for automatic classification of unstructured radiology reports: validation study.

PURPOSE: To validate the accuracy of Lexicon Mediated Entropy Reduction (LEXIMER), a new information theory-based computer algorithm developed by the authors for independent analysis and classification of unstructured radiology reports based on the presence of clinically important findings (F(T), where (T) represents "true") and recommendations for subsequent action (R(T)). MATERIALS AND METHODS: The study was approved by the Human Research Committee of the institutional review board. Consecutive de-identified radiology reports (n = 1059) comprising results of barium studies (n = 99), computed tomography (n = 107), mammography (n = 90), magnetic resonance imaging (n = 108), nuclear medicine (n = 99), positron emission tomography (n = 106), radiography (n = 212), ultrasonography (n = 131), and vascular procedures (n = 107) were independently analyzed by two radiologists and then with LEXIMER to categorize the reports into F(T) and F(T)0 (containing or not containing clinically important findings) categories and R(T) and R(T)0 (containing or not containing recommendations for subsequent action) categories. Accuracy, sensitivity, specificity, and positive and negative predictive values of LEXIMER for placing reports into F(T) and F(T)0 and R(T) and R(T)0 categories were assessed by using appropriate statistical tests. RESULTS: There was strong interobserver concordance between the two radiologists for placing radiology reports into F(T) and R(T) categories (kappa = 0.9, P < .01). For the LEXIMER program, accuracy, sensitivity, specificity, and positive and negative predictive values, respectively, were 97.5% (95% confidence interval [CI]: 96.6%, 98.5%), 98.9% (95% CI: 97.9%, 99.6%), 94.9% (95% CI: 93.1%, 96.0%), 97.5% (95% CI: 96.6%, 98.0%), and 97.7% (95% CI: 95.8%, 98.8%) for placing radiology reports into F(T) and F(T)0 categories and 99.6% (95% CI: 99.2%, 99.9%), 98.2% (95% CI: 95.0%, 99.6%), 99.9% (95% CI: 99.4%, 99.99%), 99.4% (95% CI: 96.3%, 99.9%), and 99.7% (95% CI: 98.9%, 99.9%) for placing reports into R(T) and R(T)0 categories. CONCLUSION: LEXIMER is an accurate automated engine for evaluating the percentage positivity of clinically important findings and rates of recommendation for subsequent action in unstructured radiology reports.

Algorithms↗

Efficient deactivation of a model base pair via excited-state hydrogen transfer.

We present experimental and theoretical evidence for an excited-state deactivation mechanism specific to hydrogen-bonded aromatic dimers, which may account, in part, for the photostability of the Watson-Crick base pairs in DNA. Femtosecond time-resolved mass spectroscopy of 2-aminopyridine clusters reveals an excited-state lifetime of 65 +/- 10 picoseconds for the near-planar hydrogen-bonded dimer, which is significantly shorter than the lifetime of either the monomer or the 3- and 4-membered nonplanar clusters. Ab initio calculations of reaction pathways and potential-energy profiles identify the mechanism of the enhanced excited-state decay of the dimer: Conical intersections connect the locally excited 1pipi* state and the electronic ground state with a 1pipi* charge-transfer state that is strongly stabilized by the transfer of a proton.

Aminopyridines↗

Direct observation of electronic relaxation dynamics in adenine via time-resolved photoelectron spectroscopy.

We present femtosecond time-resolved photoelectron spectra of adenine in a molecular beam, recorded at pump wavelengths of 250, 267, and 277 nm. This leads to initial excitation of the bright S2(pipi*). Close to the band origin (277 nm), the lifetime is several picoseconds. Higher vibronic levels (267 and 250 nm excitation) show much shorter lifetimes of t < 50 fs, and we observe strong coupling between S2(pipi*) and S1(npi*). Rapid internal conversion (t < 50 fs) populates the lower lying S1(npi*) state which has a lifetime of 750 fs. At 267 nm, we found evidence for an additional channel which is consistent with the dissociative S3(pisigma*) state, previously proposed as an ultrafast relaxation pathway from S2(pipi*).

Adenine↗

Mechanism and dynamics of azobenzene photoisomerization.

The excited-state dynamics of trans-azobenzene were investigated by femtosecond time-resolved photoelectron spectroscopy and ab initio molecular dynamics. Two near-degenerate pipi* excited states, S2 and S3,4, were identified in a region hitherto associated with only one excited state. These results help to explain contradictory reports about the photoisomerization mechanism and the wavelength dependence of the quantum yield. A new model for the isomerization mechanism is proposed.

Journal Article↗