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|Alternative name||Spectra Open Modification Search|
|Interface||Command line interface|
|Restrictions to use||None|
|Input data||A database source file, a contaminants file and an experimental spectra file.|
|Output data||A collection of PSM.|
|License||Apache License version 2.0|
No version available
- Documentation: https://github.com/matthieu-david/SpecOMS
Publication for Spectra Open Modification Search
Polarization spectroscopy methods in the determination of interactions of small molecules with nucleic acids – tutorial
[…] , since it allows a model-free determination of the number of linearly independent components in a given matrix of data . Furthermore, several commercially available programs (e.g., HyperQuad  or Specfit ) offer versatile approaches to multicomponent spectra analysis, whereby the introduction of at least some known parameters (binding constants for dominant binding sites derived from GlobalF […]
White light emission from discrete heterometallic lanthanide directed self assembled complexes in solution† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc00739f Click here for additional data file.
[…] of the 1 : 1 (Ln : L, where Ln = lanthanide and L = EDTA) complexes, Ln(EDTA)·(H2O)3. The UV-visible data were then treated and fitted using the non-linear least squares regression analysis program, SPECFIT® to determine the stoichiometry of the metal species formed in solution as well as their corresponding stability constants. Residuals calculated for UV-visible data are equal to 1.6 × 10–3 and […]
Interactions between photoacidic 3 hydroxynaphtho[1,2 b]quinolizinium and cucurbituril: Influence on acidity in the ground and excited state
[…] The data from the titrations were plotted as absorption or emission intensity versus concentration of CB, and the resulting binding isotherms were used to obtain the binding constants K b with the SpecFit 32 program. […]
Template directed synthesis of linear porphyrin oligomers: classical, Vernier and mutual Vernier† †Electronic supplementary information (ESI) available: Synthesis and characterization of new compounds, ladder complexes, UV vis NIR titrations and binding data for reference compounds and for the formation of linear oligomer complexes, calculation of effective molarities, analytical GPC calibration and molar absorption coefficients. See DOI: 10.1039/c6sc05355f Click here for additional data file.
[…] 1.0 equivalents of NiP6 indicates formation of a series of self-assembled complexes with NiP6 : ZnP4 stoichiometries of 1 : 2, 2 : 3 and 1 : 1 as illustrated in . The titration data were analyzed by SPECFIT in term of six colored species as predicted in , NiP6, ZnP4, 1 : 1, 1 : 2, 2 : 2 and 2 : 3 complexes. The predicted β N : N values as listed in were used to fit to the experimental data by SP […]
Plugging a Bipyridinium Axle into Multichromophoric Calixarene Wheels Bearing Naphthyl Units at Different Rims
[…] ing small aliquots (typically 20 μL) of a concentrated solution of DOV×2 TsO to a dilute solution of the calixarene. The titration curves were fitted according to a 1:1 association model by using the SPECFIT software. Cyclic voltammetric experiments were carried out at room temperature in Ar‐purged dichloromethane with an Autolab30 multipurpose instrument interfaced to a PC. A glassy carbon workin […]
In Vitro Antioxidant versus Metal Ion Chelating Properties of Flavonoids: A Structure Activity Investigation
[…] 30 nm to 800 nm to follow the evolution of complexation on a Cary 50 (Varian) or a Cary 5000 (Agilent) spectrophotometer maintained at (25.0 ± 2°C. The spectrophotometric data were then analyzed with Specfit  program which adjusts the absorptivities and the stability constants of the species formed at equilibrium. Specfit uses factor analysis to reduce the absorbance matrix and to extract the ei […]
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