ChemCalc statistics

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Associated diseases

Associated diseases

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 in publications

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

[…] 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., , electronic supplementary material , supplementary information accompanies this paper at 10.1038/s41598-018-21144-z., publisher's note: springer nature remains neutral […]

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

[…] 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 [–]., mosquito larvicidal assay was carried out following standard procedure described by who [] and adopted by ndung’u et al. [–] […]

PMCID: 5450702
PMID: 28468269
DOI: 10.3390/toxins9050154

[…] 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., the recombinant ueq 12-1 was produced as a fusion protein with a thioredoxin domain using an escherichia coli shuffle® t7 […]

PMCID: 4805251
PMID: 27007817
DOI: 10.1371/journal.pone.0151820

[…] evolutionary distances computed using the poisson correction method [] were constructed by the mega 6.06 software ( []. mass spectrum predictions were performed with the chemcalc online prediction software ( [] using the peptides tool with resolution set to 0.001. graphs were made using graphpad prism v 6.00 for windows (graphpad software, […]

PMCID: 4768770
PMID: 26913918
DOI: 10.1371/journal.pntd.0004449

[…] the dhf/dss, df and nd disease outcomes are listed in and tables (nicaraguan and mexican serum differentiating metabolites, respectively). the chemical formulas were calculated using chemcalc (institute of chemical sciences and engineering) []. the metabolites are listed by the metabolomics standard initiative (msi) level of identification [, ]., msi level 1: identified […]

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

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