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ChemCalc specifications


Unique identifier OMICS_02420
Name ChemCalc
Interface Web user interface
Restrictions to use None
Computer skills Basic
Stability Stable
Maintained Yes


  • person_outline Luc Patiny

Publication for ChemCalc

ChemCalc citations


Highly luminescent, biocompatible ytterbium(iii) complexes as near infrared fluorophores for living cell imaging† †Electronic supplementary information (ESI) available: Detailed photophysical and cell experiment data; 1H and 19F NMR spectra, UV visible absorption spectra; IR spectra and MS spectra. See DOI: 10.1039/c8sc00259b

PMCID: 5939605
PMID: 29780506
DOI: 10.1039/c8sc00259b

[…] -IR microscope. Mass spectra were recorded on a Bruker APEX IV FT-ICR mass spectrometer (ESI) or AB Sciex MALDI-TOF mass spectrometer. Simulated mass spectra were obtained from the website NMR spectra were recorded on a Bruker ARX400 400 MHz or AVANCE III 500 MHz NMR spectrophotometer. The HeLa cells were obtained from Peking University Health Science Center. For the optic […]


Isolation and characterization of a minimal building block of polyubiquitin fibrils

Sci Rep
PMCID: 5807323
PMID: 29426858
DOI: 10.1038/s41598-018-21144-z

[…] amic acid (Wako) in 50% acetonitrile (Nacalai Tesque) and 0.1% trifluoroacetic acid (Wako) on an MTP 384 target plate (Bruker-Daltonics). The theoretical monoisotopic mass was calculated by using the ChemCalc web application. […]


Mosquito larvicidal activity of Cassia tora seed extract and its key anthraquinones aurantio obtusin and obtusin

PMCID: 5681828
PMID: 29126433
DOI: 10.1186/s13071-017-2512-y

[…] 100; oxygens ≤ 50; nitrogens ≤ 10; chlorines ≤ 10; sulfurs ≤ 10. The empirical formula generated was used to predict structures that were proposed based on the online database (METLIN, ChemSpider and ChemCalc, CSI:Fingerid), fragmentation pattern and literature [–]. […]


New Disulfide Stabilized Fold Provides Sea Anemone Peptide to Exhibit Both Antimicrobial and TRPA1 Potentiating Properties

PMCID: 5450702
PMID: 28468269
DOI: 10.3390/toxins9050154
call_split See protocol

[…] ignal peptide with the default setting for D-cutoff values and no TM regions selected. The theoretical molecular weight and the pI value of Ueq 12-1 were calculated using the Expasy program [], while ChemCalc [] was employed for theoretical monoisotopic mass elucidation. […]


Biomonitoring Human Albumin Adducts: The Past, the Present, and the Future

Chem Res Toxicol
PMCID: 5241710
PMID: 27989119
DOI: 10.1021/acs.chemrestox.6b00366

[…] v/dashboard); the NIH LiverTox database (; m/z cloud Advance mass spectral database (; and Institute of Chemical Sciences and Engineering ( Ultimately, the proposed toxicants or their metabolites must be reacted with the peptides, and the resulting adducts sequenced by MS/MS and MSn, and coeluted with the Alb adducts forme […]


Hybrid Cluster Precursors of the LaZrO Insulator for Transistors: Properties of High Temperature Processed Films and Structures of Solutions, Gels, and Solids

Sci Rep
PMCID: 4944196
PMID: 27411971
DOI: 10.1038/srep29682

[…] SI method ionizes molecules without any damage by cooling them down to the temperature of liquid nitrogen. The solutions were diluted by a factor of 100 with methanol for the measurements. The online ChemCalc tool was used to calculate simulated spectra for assignment purposes. […]


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ChemCalc institution(s)
Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

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