Index

A

A (pyspectools.qchem.analysis.CalculationResult attribute) (pyspectools.spectra.assignment.Molecule attribute) add_catalog() (pyspectools.database.SpectralCatalog method) add_entry() (pyspectools.database.SpectralCatalog method) add_frequency() (pyspectools.ftmw_analysis.Scan method) add_image() (in module pyspectools.figurefactory) add_uline() (pyspectools.spectra.assignment.LineList method) add_ulines() (pyspectools.spectra.assignment.AssignmentSession method) (pyspectools.spectra.assignment.LineList method) alphas (pyspectools.qchem.analysis.CalculationResult attribute) anal_correlation() (in module pyspectools.qchem.heat_analysis) anal_dboc() (in module pyspectools.qchem.heat_analysis) anal_hlc() (in module pyspectools.qchem.heat_analysis) anal_mvd() (in module pyspectools.qchem.heat_analysis) anal_q() (in module pyspectools.qchem.heat_analysis) anal_zpe() (in module pyspectools.qchem.heat_analysis) analysis_lookup() (in module pyspectools.qchem.heat_analysis) analyze() (pyspectools.models.classes.MoleculeResult method) analyze_molecule() (in module pyspectools.qchem.heat_analysis) (pyspectools.spectra.assignment.AssignmentSession method)

analyze_tst() (pyspectools.qchem.multiwell.Vtst method) analyze_vtst() (pyspectools.qchem.multiwell.Vtst method) anharm_dipole (pyspectools.qchem.analysis.CalculationResult attribute) anharm_freq (pyspectools.qchem.analysis.CalculationResult attribute) anharm_int (pyspectools.qchem.analysis.CalculationResult attribute) anharm_zpe (pyspectools.qchem.analysis.CalculationResult attribute) apply_butter_filter() (in module pyspectools.ftmw_analysis) apply_filter() (pyspectools.spectra.assignment.AssignmentSession method) approx_Q_linear() (in module pyspectools.astro.radiative) (in module pyspectools.units) approx_Q_top() (in module pyspectools.astro.radiative) (in module pyspectools.units) assay (pyspectools.ftmw_analysis.Batch attribute) AssayBatch (class in pyspectools.ftmw_analysis) AssignmentSession (class in pyspectools.spectra.assignment) atoms (pyspectools.qchem.analysis.CalculationSet attribute) Autofit (class in pyspectools.autofit) Autofit.Line (class in pyspectools.autofit) AutoFitSession (class in pyspectools.pypickett) average() (pyspectools.ftmw_analysis.Scan method) average_spectra() (in module pyspectools.spectra.analysis)

B

B (pyspectools.qchem.analysis.CalculationResult attribute) (pyspectools.spectra.assignment.Molecule attribute) backup() (pyspectools.pypickett.MoleculeFit method) backup_files() (in module pyspectools.routines) baseline (pyspectools.spectra.assignment.Session attribute), [1] baseline_als() (in module pyspectools.fitting) basis (pyspectools.qchem.analysis.CalculationResult attribute) Batch (class in pyspectools.ftmw_analysis) batch_interpolate() (in module pyspectools.mmw.mmw_analysis) batch_plot() (in module pyspectools.mmw.mmw_analysis) batch_shepard() (in module pyspectools.mmw.mmw_analysis)

BJModel (class in pyspectools.fitting) BlackchirpExperiment (class in pyspectools.ftmw_analysis) BlackChirpFid (class in pyspectools.ftmw_analysis) blank_spectrum() (in module pyspectools.spectra.analysis) (pyspectools.spectra.assignment.AssignmentSession method) bokeh_create_experiment_comparison() (in module pyspectools.spectra.analysis) boltzmann_factor() (in module pyspectools.astro.radiative) (in module pyspectools.units) brute_harmonic_search() (in module pyspectools.spectra.analysis) butter_bandpass() (in module pyspectools.ftmw_analysis) butter_filter() (in module pyspectools.mmw.fft_routines)

C

C (pyspectools.qchem.analysis.CalculationResult attribute) (pyspectools.spectra.assignment.Molecule attribute) calbak() (pyspectools.pypickett.MoleculeFit method) calc_E_lower() (in module pyspectools.units) calc_E_upper() (in module pyspectools.astro.radiative) (in module pyspectools.units) calc_einstein() (in module pyspectools.astro.radiative) calc_enthalpy() (in module pyspectools.qchem.heat_analysis) calc_harmonic_transition() (in module pyspectools.fitting) calc_intensity() (pyspectools.spectra.assignment.Transition method) calc_line_weighting() (in module pyspectools.spectra.analysis) calc_linestrength() (pyspectools.spectra.assignment.Transition method) calc_mominert() (pyspectools.qchem.multiwell.Species method) calc_reaction() (in module pyspectools.qchem.heat_analysis) calc_scan_SNR() (pyspectools.ftmw_analysis.AssayBatch method) calc_shep_interp() (in module pyspectools.mmw.interpolation) calc_snr() (pyspectools.ftmw_analysis.Scan method) calc_vibE() (in module pyspectools.figurefactory) calculate_assignment_statistics() (pyspectools.spectra.assignment.AssignmentSession method) calculate_integration_times() (in module pyspectools.ftmw_analysis) calculate_L() (in module pyspectools.astro.analysis) CalculationResult (class in pyspectools.qchem.analysis) calculations (pyspectools.qchem.analysis.CalculationSet attribute) CalculationSet (class in pyspectools.qchem.analysis) call_ktools() (pyspectools.qchem.multiwell.Vtst method) call_mominert() (pyspectools.qchem.multiwell.Species method) catalog_frequencies (pyspectools.spectra.assignment.LineList attribute) catalog_frequency (pyspectools.spectra.assignment.Transition attribute), [1] catalog_intensity (pyspectools.spectra.assignment.Transition attribute), [1] categorize_frequencies() (in module pyspectools.ftmw_analysis) cavity_atten (pyspectools.ftmw_analysis.Scan attribute) cavity_frequency (pyspectools.ftmw_analysis.Scan attribute) cavity_voltage (pyspectools.ftmw_analysis.Scan attribute) cc (pyspectools.qchem.analysis.CalculationResult attribute) center (pyspectools.pypickett.QuantumNumber attribute) center_cavity() (in module pyspectools.ftmw_analysis) centers (pyspectools.pypickett.AutoFitSession attribute) (pyspectools.pypickett.Transition attribute) cfa_cmap() (in module pyspectools.figurefactory) charge (pyspectools.qchem.analysis.CalculationResult attribute) check_analysis() (in module pyspectools.qchem.heat_analysis)

check_input() (pyspectools.pypickett.MoleculeFit method) check_molecule() (pyspectools.spectra.assignment.Transition method) choose_assignment() (pyspectools.spectra.assignment.Transition method) clean (pyspectools.pypickett.AutoFitSession attribute) clean_folder() (pyspectools.spectra.assignment.AssignmentSession method) clean_spectral_assignments() (pyspectools.spectra.assignment.AssignmentSession method) clean_string() (in module pyspectools.qchem.utils) cluster_AP_analysis() (in module pyspectools.spectra.analysis) cm2MHz() (in module pyspectools.units) color_iterator() (in module pyspectools.figurefactory) compare_energies() (pyspectools.qchem.analysis.CalculationSet method) composite (pyspectools.qchem.analysis.CalculationResult attribute) composition (pyspectools.spectra.assignment.Session attribute), [1] (pyspectools.spectra.assignment.Transition attribute), [1] compute_loss() (pyspectools.models.torch_models.GenericModel method) (pyspectools.models.torch_models.VariationalDecoder method) (pyspectools.models.torch_models.VariationalSpecDecoder method) (pyspectools.models.torch_models.VarMolDetect method) constants (pyspectools.pypickett.GenerateCatalog attribute) constants_dict (pyspectools.pypickett.GenerateCatalog attribute) converted_energies (pyspectools.qchem.analysis.CalculationSet attribute) coords (pyspectools.qchem.analysis.CalculationResult attribute) copy_assignments() (in module pyspectools.spectra.analysis) (pyspectools.spectra.assignment.AssignmentSession method) copy_settings() (pyspectools.pypickett.MoleculeFit method) copy_species() (pyspectools.qchem.analysis.CalculationSet method) copy_template() (in module pyspectools.routines) correlate_experiments() (in module pyspectools.spectra.analysis) correlation (pyspectools.qchem.analysis.CalculationResult attribute) create_cluster_tests() (in module pyspectools.spectra.analysis) create_dr_network() (pyspectools.ftmw_analysis.Batch method) create_full_dr_batch() (pyspectools.spectra.assignment.AssignmentSession method) create_latex_table() (pyspectools.spectra.assignment.AssignmentSession method) create_pes() (pyspectools.qchem.analysis.CalculationSet method) create_portrait() (pyspectools.qchem.analysis.CalculationSet method) create_uline_dr_batch() (pyspectools.spectra.assignment.AssignmentSession method) create_uline_ftb_batch() (pyspectools.spectra.assignment.AssignmentSession method) create_ulinelist() (pyspectools.spectra.assignment.AssignmentSession method) cross_correlate() (in module pyspectools.spectra.analysis) cross_correlate_lorentzian() (in module pyspectools.mmw.mmw_analysis) cwd (pyspectools.pypickett.GenerateCatalog attribute)

D

date (pyspectools.ftmw_analysis.Batch attribute) (pyspectools.ftmw_analysis.Scan attribute) dboc (pyspectools.qchem.analysis.CalculationResult attribute) debug (pyspectools.pypickett.AutoFitSession attribute) decimal_length() (in module pyspectools.routines) defect (pyspectools.qchem.analysis.CalculationResult attribute) define_layout() (in module pyspectools.figurefactory) delJ (pyspectools.qchem.analysis.CalculationResult attribute) delK (pyspectools.qchem.analysis.CalculationResult attribute) delta (pyspectools.pypickett.QuantumNumber attribute) delta_no() (pyspectools.autofit.Autofit method) deltas (pyspectools.pypickett.AutoFitSession attribute) (pyspectools.pypickett.Transition attribute) detect_artifacts() (in module pyspectools.spectra.analysis) detect_noise_floor() (pyspectools.spectra.assignment.AssignmentSession method) determine_frequencies() (pyspectools.ftmw_analysis.BlackChirpFid method) determine_rot() (pyspectools.qchem.multiwell.Species method)

deviation (pyspectools.spectra.assignment.Transition attribute) df2ulines() (pyspectools.spectra.assignment.AssignmentSession method) dipole_analysis() (pyspectools.ftmw_analysis.AssayBatch method) discharge (pyspectools.ftmw_analysis.Scan attribute) (pyspectools.spectra.assignment.Transition attribute), [1] DJ (pyspectools.qchem.analysis.CalculationResult attribute) DJK (pyspectools.qchem.analysis.CalculationResult attribute) DK (pyspectools.qchem.analysis.CalculationResult attribute) dop2freq() (in module pyspectools.units) doppler (pyspectools.spectra.assignment.Session attribute), [1] dr_frequency (pyspectools.ftmw_analysis.Scan attribute) dr_network_diagram() (in module pyspectools.figurefactory) dr_power (pyspectools.ftmw_analysis.Scan attribute) dump_json() (in module pyspectools.routines) dump_ktools() (pyspectools.qchem.multiwell.Vtst method) dump_packages() (in module pyspectools.routines) dump_yaml() (in module pyspectools.routines)

E

einsteinA() (in module pyspectools.astro.radiative) (in module pyspectools.units) elec_zpe (pyspectools.qchem.analysis.CalculationResult attribute) energies (pyspectools.qchem.analysis.CalculationSet attribute) eval_formula() (pyspectools.qchem.analysis.CalculationSet method) exp (pyspectools.ftmw_analysis.Batch attribute) (pyspectools.ftmw_analysis.Scan attribute)

exp_id (pyspectools.ftmw_analysis.BlackchirpExperiment attribute) experiment (pyspectools.spectra.assignment.Session attribute), [1] (pyspectools.spectra.assignment.Transition attribute), [1] exponential() (in module pyspectools.qchem.extrapolation) extrapolate_correlation() (in module pyspectools.qchem.extrapolation) extrapolate_SCF() (in module pyspectools.qchem.extrapolation)

F

fast_multi_gaussian() (in module pyspectools.lineshapes) fft_filter() (in module pyspectools.mmw.fft_routines) fid (pyspectools.ftmw_analysis.Scan attribute) fid2fft() (in module pyspectools.ftmw_analysis) fid_end (pyspectools.ftmw_analysis.BlackchirpExperiment attribute) fid_points (pyspectools.ftmw_analysis.Scan attribute) fid_spacing (pyspectools.ftmw_analysis.Scan attribute) fid_start (pyspectools.ftmw_analysis.BlackchirpExperiment attribute) fids (pyspectools.ftmw_analysis.BlackchirpExperiment attribute) filecontents (pyspectools.spectra.assignment.LineList attribute), [1] filename (pyspectools.pypickett.AutoFitSession attribute) (pyspectools.qchem.analysis.CalculationResult attribute) filepath (pyspectools.spectra.assignment.LineList attribute), [1] filter (pyspectools.ftmw_analysis.Batch attribute) (pyspectools.ftmw_analysis.Scan attribute) filter() (pyspectools.pypickett.AutoFitSession method) filter_spectrum() (in module pyspectools.spectra.analysis) final (pyspectools.spectra.assignment.Transition attribute) finalize() (pyspectools.pypickett.MoleculeFit method) finalize_assignments() (pyspectools.spectra.assignment.AssignmentSession method) find_candidates() (pyspectools.spectra.assignment.LineList method) find_nearest() (in module pyspectools.mmw.interpolation) (in module pyspectools.routines) (pyspectools.spectra.assignment.LineList method) find_nearest_nieu() (in module pyspectools.mmw.interpolation) find_optimum_scans() (pyspectools.ftmw_analysis.Batch method) find_peaks() (pyspectools.spectra.assignment.AssignmentSession method) find_progressions() (pyspectools.ftmw_analysis.AssayBatch method) (pyspectools.spectra.assignment.AssignmentSession method) find_scan() (pyspectools.ftmw_analysis.Batch method) find_series() (in module pyspectools.spectra.analysis) first_deriv_lorentzian() (in module pyspectools.fast.lineshapes) (in module pyspectools.lineshapes) FirstDerivLorentzian_Model (class in pyspectools.fitting) fit (pyspectools.spectra.assignment.Transition attribute), [1] fit_arrhenius() (in module pyspectools.qchem.multiwell) fit_cavity() (pyspectools.ftmw_analysis.Scan method) fit_check() (pyspectools.pypickett.MoleculeFit.parameter method) fit_dr() (in module pyspectools.doubleresonance) fit_line_profile() (in module pyspectools.spectra.analysis) fit_lines() (in module pyspectools.mmw.mmw_analysis) (pyspectools.pypickett.MoleculeFit method) fit_pair() (pyspectools.fitting.PairGaussianModel method) fit_spectrum_chunk() (in module pyspectools.mmw.mmw_analysis) flatten_list() (in module pyspectools.routines) flux2N() (in module pyspectools.astro.conversions) format_dof() (pyspectools.qchem.multiwell.Species method) format_lin() (pyspectools.autofit.Autofit.Line method) format_line() (pyspectools.pypickett.MoleculeFit.exp_line method) (pyspectools.pypickett.MoleculeFit.parameter method) format_multiwell() (in module pyspectools.qchem.multiwell) format_quantum_numbers() (pyspectools.pypickett.MoleculeFit.exp_line method) format_species() (pyspectools.qchem.multiwell.Species method) format_ticklabels() (in module pyspectools.figurefactory)

format_uncertainty() (in module pyspectools.routines) formula (pyspectools.qchem.analysis.CalculationResult attribute) (pyspectools.spectra.assignment.LineList attribute), [1] (pyspectools.spectra.assignment.Transition attribute), [1] forward() (pyspectools.models.torch_models.VariationalDecoder method) (pyspectools.models.torch_models.VariationalSpecDecoder method) (pyspectools.models.torch_models.VarMolDetect method) freq2vel() (in module pyspectools.units) freq_abs (pyspectools.spectra.assignment.Session attribute), [1] freq_offset (pyspectools.ftmw_analysis.BlackchirpExperiment attribute) freq_prox (pyspectools.spectra.assignment.Session attribute), [1] frequencies (pyspectools.pypickett.AutoFitSession attribute) (pyspectools.spectra.assignment.LineList attribute) frequency (pyspectools.pypickett.Transition attribute) (pyspectools.spectra.assignment.Transition attribute), [1] from_artifacts() (pyspectools.spectra.assignment.LineList class method) from_ascii() (pyspectools.spectra.assignment.AssignmentSession class method) from_binary() (pyspectools.ftmw_analysis.BlackChirpFid class method) from_catalog() (pyspectools.spectra.assignment.LineList class method) from_clock() (pyspectools.spectra.assignment.LineList class method) from_csv() (pyspectools.ftmw_analysis.AssayBatch class method) from_dataframe() (pyspectools.spectra.assignment.LineList class method) from_dict() (pyspectools.ftmw_analysis.Scan class method) (pyspectools.spectra.assignment.Transition class method) from_dir() (pyspectools.ftmw_analysis.BlackchirpExperiment class method) from_file() (pyspectools.routines.RemoteClient class method) from_folder() (pyspectools.qchem.analysis.CalculationSet class method) from_g16() (pyspectools.qchem.analysis.CalculationResult class method) from_json() (pyspectools.pypickett.MoleculeFit class method) (pyspectools.spectra.assignment.Transition class method) from_lin() (pyspectools.spectra.assignment.LineList class method) from_list() (pyspectools.pypickett.Transition class method) (pyspectools.spectra.assignment.LineList class method) from_pgopher() (pyspectools.spectra.assignment.LineList class method) from_pickle() (pyspectools.ftmw_analysis.Batch class method) (pyspectools.ftmw_analysis.Scan class method) (pyspectools.pypickett.MoleculeFit class method) from_pkl() (pyspectools.pypickett.AutoFitSession class method) (pyspectools.qchem.analysis.CalculationSet class method) from_qtftm() (pyspectools.ftmw_analysis.Batch class method) (pyspectools.ftmw_analysis.Scan class method) from_remote() (pyspectools.ftmw_analysis.Batch class method) (pyspectools.ftmw_analysis.Scan class method) from_splatalogue_query() (pyspectools.spectra.assignment.LineList class method) from_yaml() (pyspectools.autofit.Autofit class method) (pyspectools.pypickett.MoleculeFit class method) from_yml() (pyspectools.pypickett.AutoFitSession class method) (pyspectools.qchem.analysis.CalculationResult class method) (pyspectools.spectra.assignment.Transition class method) frozen (pyspectools.pypickett.QuantumNumber attribute) ft_filter (pyspectools.ftmw_analysis.BlackchirpExperiment attribute) ft_max (pyspectools.ftmw_analysis.BlackchirpExperiment attribute) ft_min (pyspectools.ftmw_analysis.BlackchirpExperiment attribute) func_encoding (pyspectools.models.classes.MoleculeResult attribute)

G

G3 (pyspectools.qchem.analysis.CalculationResult attribute) gases (pyspectools.ftmw_analysis.Scan attribute) gaussian() (in module pyspectools.fast.lineshapes) (in module pyspectools.lineshapes) gaussian_filter() (in module pyspectools.fast.filters) gaussian_fwhm() (in module pyspectools.units) gaussian_height() (in module pyspectools.units) gaussian_integral() (in module pyspectools.units) gen_butter_filter() (in module pyspectools.mmw.fft_routines) generate_bruteforce_dr() (pyspectools.ftmw_analysis.AssayBatch method) generate_colors() (in module pyspectools.figurefactory) generate_constants() (pyspectools.pypickett.GenerateCatalog method) generate_folder() (in module pyspectools.routines) generate_ftb_line() (in module pyspectools.ftmw_analysis) generate_magnet_test() (pyspectools.ftmw_analysis.AssayBatch method) generate_parameter_objects() (pyspectools.pypickett.MoleculeFit method) generate_progression_test() (pyspectools.ftmw_analysis.AssayBatch method)

generate_qnos() (pyspectools.autofit.Autofit method) generate_samples() (pyspectools.models.classes.SpecConstants method) generate_x_coord() (in module pyspectools.figurefactory) GenerateCatalog (class in pyspectools.pypickett) GenericModel (class in pyspectools.models.torch_models) get_assignments() (pyspectools.spectra.assignment.LineList method) get_file() (pyspectools.routines.RemoteClient method) get_formula() (pyspectools.qchem.multiwell.Species method) get_frequencies() (pyspectools.spectra.assignment.LineList method) get_hot() (in module pyspectools.qchem.heat_analysis) get_line_roi() (pyspectools.ftmw_analysis.Scan method) get_multiple() (pyspectools.spectra.assignment.LineList method) get_num_parameters() (pyspectools.models.torch_models.GenericModel method) get_scans() (pyspectools.ftmw_analysis.Batch method) get_spectrum() (pyspectools.spectra.assignment.Transition method) get_ulines() (pyspectools.spectra.assignment.LineList method) group_consecutives() (in module pyspectools.routines)

H

harm_freq (pyspectools.qchem.analysis.CalculationResult attribute) harm_int (pyspectools.qchem.analysis.CalculationResult attribute) harm_sym (pyspectools.qchem.analysis.CalculationResult attribute) harmonic_finder() (in module pyspectools.spectra.analysis) harmonic_fitter() (in module pyspectools.fitting) hartree2eV() (in module pyspectools.units) hartree2K() (in module pyspectools.units)

hartree2kjmol() (in module pyspectools.units) hartree2wavenumber() (in module pyspectools.units) header (pyspectools.ftmw_analysis.BlackchirpExperiment attribute) (pyspectools.ftmw_analysis.BlackChirpFid attribute) heat_analysis() (in module pyspectools.qchem.heat_analysis) house_filter() (in module pyspectools.mmw.fft_routines) human2pickett() (in module pyspectools.routines)

I

I2S() (in module pyspectools.astro.radiative) (in module pyspectools.units) Iaa (pyspectools.qchem.analysis.CalculationResult attribute) Ibb (pyspectools.qchem.analysis.CalculationResult attribute) Icc (pyspectools.qchem.analysis.CalculationResult attribute) id (pyspectools.ftmw_analysis.Batch attribute) (pyspectools.ftmw_analysis.Scan attribute) (pyspectools.qchem.analysis.CalculationResult attribute) id_survey() (in module pyspectools.mmw.plotting_func) idw() (in module pyspectools.mmw.interpolation) image_path (pyspectools.qchem.analysis.CalculationResult attribute) inertial_defect() (in module pyspectools.units) init_bokeh_figure() (in module pyspectools.figurefactory) init_dr_model() (in module pyspectools.doubleresonance)

init_ktools() (pyspectools.qchem.multiwell.Vtst method) init_layers() (pyspectools.models.torch_models.GenericModel method) init_logger() (in module pyspectools.qchem.heat_analysis) (in module pyspectools.qchem.multiwell) init_plotly_subplot() (in module pyspectools.figurefactory) initialize() (pyspectools.pypickett.MoleculeFit method) intensity (pyspectools.spectra.assignment.Transition attribute), [1] interactive_dr_batch() (pyspectools.ftmw_analysis.Batch method) intereference (pyspectools.spectra.assignment.Transition attribute) interference (pyspectools.spectra.assignment.Transition attribute) interp_mmw() (in module pyspectools.mmw.mmw_analysis) is_depleted() (pyspectools.ftmw_analysis.Scan method) isin_array() (in module pyspectools.fast.routines) isnotebook() (in module pyspectools.routines)

J

j (pyspectools.pypickett.AutoFitSession attribute) (pyspectools.pypickett.QuantumNumber attribute) (pyspectools.pypickett.Transition attribute)

K

kappa (pyspectools.qchem.analysis.CalculationResult attribute)

kappa() (in module pyspectools.units) kjmol2wavenumber() (in module pyspectools.units)

L

line_weighting() (in module pyspectools.spectra.analysis) linear() (in module pyspectools.qchem.extrapolation) LineList (class in pyspectools.spectra.assignment) lineprofile_analysis() (in module pyspectools.astro.analysis) list_chunks() (in module pyspectools.routines) list_directories() (in module pyspectools.routines) load() (pyspectools.models.classes.SpecConstants class method)

load_session() (pyspectools.ftmw_analysis.AssayBatch class method) (pyspectools.spectra.assignment.AssignmentSession class method) load_weights() (pyspectools.models.torch_models.GenericModel class method) lorentzian() (in module pyspectools.fast.lineshapes) (in module pyspectools.lineshapes) lower_state (pyspectools.pypickett.Transition attribute) ls() (pyspectools.routines.RemoteClient method) lstate_energy (pyspectools.spectra.assignment.Transition attribute), [1]

M

machine (pyspectools.ftmw_analysis.Batch attribute) (pyspectools.ftmw_analysis.Scan attribute) magnet (pyspectools.ftmw_analysis.Scan attribute) (pyspectools.spectra.assignment.Transition attribute), [1] make_elevel_plot() (in module pyspectools.figurefactory) make_pes() (in module pyspectools.figurefactory) match_artifacts() (in module pyspectools.spectra.analysis) (pyspectools.spectra.assignment.AssignmentSession method) match_basis() (in module pyspectools.qchem.heat_analysis) max_uncertainty (pyspectools.spectra.assignment.Session attribute), [1] method (pyspectools.pypickett.AutoFitSession attribute) (pyspectools.qchem.analysis.CalculationResult attribute) MHz2cm() (in module pyspectools.units) mod_arrhenius() (in module pyspectools.qchem.multiwell) module pyspectools pyspectools.astro pyspectools.astro.analysis pyspectools.astro.conversions pyspectools.astro.radiative pyspectools.autofit pyspectools.database pyspectools.doubleresonance pyspectools.fast pyspectools.fast.filters pyspectools.fast.lineshapes pyspectools.fast.routines pyspectools.figurefactory pyspectools.fitting pyspectools.ftmw_analysis pyspectools.lineshapes pyspectools.mmw pyspectools.mmw.fft_routines pyspectools.mmw.interpolation pyspectools.mmw.mmw_analysis pyspectools.mmw.plotting_func pyspectools.models pyspectools.models.classes pyspectools.models.torch_models pyspectools.parsers pyspectools.pypickett pyspectools.qchem pyspectools.qchem.analysis pyspectools.qchem.extrapolation pyspectools.qchem.heat_analysis pyspectools.qchem.multiwell pyspectools.qchem.parsers pyspectools.qchem.utils pyspectools.routines pyspectools.spectra pyspectools.spectra.analysis pyspectools.spectra.assignment pyspectools.units

Molecule (class in pyspectools.spectra.assignment) MoleculeDetective (class in pyspectools.models.classes) MoleculeFit (class in pyspectools.pypickett) MoleculeFit.exp_line (class in pyspectools.pypickett) MoleculeFit.parameter (class in pyspectools.pypickett) MoleculeResult (class in pyspectools.models.classes) multi (pyspectools.qchem.analysis.CalculationResult attribute) multi_gaussian() (in module pyspectools.fast.lineshapes) multiple (pyspectools.spectra.assignment.Transition attribute)

N

N2flux() (in module pyspectools.astro.conversions) n_numbers (pyspectools.pypickett.AutoFitSession attribute) (pyspectools.pypickett.Transition attribute) name (pyspectools.spectra.assignment.LineList attribute), [1] (pyspectools.spectra.assignment.Transition attribute), [1] neu_categorize_frequencies() (in module pyspectools.ftmw_analysis) nfit (pyspectools.pypickett.AutoFitSession attribute)

niter (pyspectools.pypickett.AutoFitSession attribute) (pyspectools.pypickett.GenerateCatalog attribute) no_scientific() (in module pyspectools.figurefactory) noise_region (pyspectools.spectra.assignment.Session attribute), [1] noise_rms (pyspectools.spectra.assignment.Session attribute), [1] nprocesses (pyspectools.pypickett.AutoFitSession attribute) nuclear() (pyspectools.pypickett.MoleculeFit method)

O

obabel_png() (in module pyspectools.qchem.utils) obabel_smi() (in module pyspectools.qchem.utils) obabel_xyz() (in module pyspectools.qchem.utils) open_mmw() (in module pyspectools.mmw.mmw_analysis)

open_remote() (pyspectools.routines.RemoteClient method) opt_delta (pyspectools.qchem.analysis.CalculationResult attribute) out_path (pyspectools.pypickett.GenerateCatalog attribute) overlay_dr_spectrum() (in module pyspectools.figurefactory) overlay_molecule() (pyspectools.spectra.assignment.AssignmentSession method)

P

pair_gaussian() (in module pyspectools.fast.lineshapes) (in module pyspectools.lineshapes) PairGaussianModel (class in pyspectools.fitting) pandas_bokeh_table() (in module pyspectools.figurefactory) parameter_scan() (pyspectools.pypickett.MoleculeFit method) parse_ascii() (in module pyspectools.parsers) parse_batch() (in module pyspectools.ftmw_analysis) parse_blackchirp() (in module pyspectools.parsers) parse_canonical() (in module pyspectools.qchem.multiwell) parse_cat() (in module pyspectools.parsers) parse_cfour() (in module pyspectools.qchem.parsers) parse_data() (in module pyspectools.doubleresonance) (in module pyspectools.mmw.mmw_analysis) parse_fit() (in module pyspectools.parsers) parse_g16() (in module pyspectools.qchem.parsers) parse_ktools() (in module pyspectools.qchem.multiwell) parse_lin() (in module pyspectools.parsers) parse_mominert() (in module pyspectools.qchem.multiwell) parse_scan() (in module pyspectools.ftmw_analysis) parse_specdata() (in module pyspectools.ftmw_analysis) parse_spectrum() (in module pyspectools.ftmw_analysis) (in module pyspectools.parsers) parse_str() (in module pyspectools.astro.radiative) parseG3() (in module pyspectools.qchem.parsers) parseW1() (in module pyspectools.qchem.parsers) paths (pyspectools.qchem.analysis.CalculationSet attribute) peak_detect() (in module pyspectools.doubleresonance) peak_find() (in module pyspectools.spectra.analysis) peak_id (pyspectools.spectra.assignment.Transition attribute), [1] perform_fft() (in module pyspectools.ftmw_analysis) (pyspectools.ftmw_analysis.BlackChirpFid method) plot_assigned() (pyspectools.spectra.assignment.AssignmentSession method) plot_assignment() (in module pyspectools.figurefactory) plot_bar_assignments() (in module pyspectools.figurefactory) plot_breakdown() (pyspectools.spectra.assignment.AssignmentSession method) plot_catchirp() (in module pyspectools.figurefactory) plot_column() (in module pyspectools.figurefactory) plot_df() (in module pyspectools.figurefactory) plot_scan() (pyspectools.ftmw_analysis.AssayBatch method) plot_scans() (pyspectools.ftmw_analysis.Batch method) plot_spectrum() (in module pyspectools.mmw.plotting_func) (pyspectools.spectra.assignment.AssignmentSession method) plotly_create_experiment_comparison() (in module pyspectools.spectra.analysis) point_group (pyspectools.qchem.analysis.CalculationResult attribute) predict_lines() (pyspectools.pypickett.MoleculeFit method) predict_prolate_series() (in module pyspectools.ftmw_analysis) process_clock_spurs() (pyspectools.spectra.assignment.AssignmentSession method) process_db() (pyspectools.spectra.assignment.AssignmentSession method) process_dr() (pyspectools.ftmw_analysis.Batch method) process_ffts() (pyspectools.ftmw_analysis.BlackchirpExperiment method) process_fid() (pyspectools.ftmw_analysis.Scan method) process_linelist() (pyspectools.spectra.assignment.AssignmentSession method) process_linelist_batch() (pyspectools.spectra.assignment.AssignmentSession method) process_splatalogue() (pyspectools.spectra.assignment.AssignmentSession method) products (pyspectools.qchem.analysis.CalculationSet attribute) program (pyspectools.qchem.analysis.CalculationResult attribute) public (pyspectools.spectra.assignment.Transition attribute), [1] PySpecModel (class in pyspectools.fitting) pyspectools module pyspectools.astro module pyspectools.astro.analysis module pyspectools.astro.conversions module pyspectools.astro.radiative module

pyspectools.autofit module pyspectools.database module pyspectools.doubleresonance module pyspectools.fast module pyspectools.fast.filters module pyspectools.fast.lineshapes module pyspectools.fast.routines module pyspectools.figurefactory module pyspectools.fitting module pyspectools.ftmw_analysis module pyspectools.lineshapes module pyspectools.mmw module pyspectools.mmw.fft_routines module pyspectools.mmw.interpolation module pyspectools.mmw.mmw_analysis module pyspectools.mmw.plotting_func module pyspectools.models module pyspectools.models.classes module pyspectools.models.torch_models module pyspectools.parsers module pyspectools.pypickett module pyspectools.qchem module pyspectools.qchem.analysis module pyspectools.qchem.extrapolation module pyspectools.qchem.heat_analysis module pyspectools.qchem.multiwell module pyspectools.qchem.parsers module pyspectools.qchem.utils module pyspectools.routines module pyspectools.spectra module pyspectools.spectra.analysis module pyspectools.spectra.assignment module pyspectools.units module

Q

quant_check() (in module pyspectools.fitting)

quantum_numbers (pyspectools.pypickett.Transition attribute) QuantumNumber (class in pyspectools.pypickett)

R

r_qnos (pyspectools.spectra.assignment.Transition attribute), [1] random_quantum_numbers() (pyspectools.pypickett.Transition method) reactants (pyspectools.qchem.analysis.CalculationSet attribute) read_binary_fid() (in module pyspectools.parsers) read_heat() (in module pyspectools.qchem.heat_analysis) read_json() (in module pyspectools.routines) read_obj() (in module pyspectools.routines) read_yaml() (in module pyspectools.routines) rel (pyspectools.qchem.analysis.CalculationResult attribute) relative_energies (pyspectools.qchem.analysis.CalculationSet attribute) relative_energies() (in module pyspectools.qchem.heat_analysis) RemoteClient (class in pyspectools.routines) remove_experiment() (pyspectools.database.SpectralCatalog method) remove_molecule() (pyspectools.database.SpectralCatalog method) rename_umolecule() (pyspectools.spectra.assignment.AssignmentSession method) report_parameters() (pyspectools.pypickett.MoleculeFit method)

reprocess_fft() (pyspectools.ftmw_analysis.Batch method) reset_assignment() (pyspectools.spectra.assignment.Transition method) restore_backup() (pyspectools.pypickett.MoleculeFit method) rms (pyspectools.pypickett.AutoFitSession attribute) rms_target (pyspectools.pypickett.AutoFitSession attribute) roll() (pyspectools.pypickett.QuantumNumber method) rotational_temperature_analysis() (in module pyspectools.astro.analysis) rotcon2pmi() (in module pyspectools.units) rotor_energy() (in module pyspectools.fitting) run() (pyspectools.pypickett.AutoFitSession method) run_batch() (pyspectools.pypickett.GenerateCatalog method) run_calbak() (in module pyspectools.routines) run_command() (pyspectools.routines.RemoteClient method) run_inference() (pyspectools.models.classes.MoleculeDetective method) run_spcat() (in module pyspectools.routines) (pyspectools.pypickett.GenerateCatalog method) run_spfit() (in module pyspectools.routines)

S

S (pyspectools.spectra.assignment.Transition attribute), [1] S2I() (in module pyspectools.units) save() (pyspectools.models.classes.SpecConstants method) (pyspectools.pypickett.AutoFitSession method) (pyspectools.qchem.analysis.CalculationSet method) save_obj() (in module pyspectools.routines) save_plot() (in module pyspectools.figurefactory) (in module pyspectools.mmw.plotting_func) save_progress() (pyspectools.pypickett.MoleculeFit method) save_session() (pyspectools.ftmw_analysis.AssayBatch method) (pyspectools.routines.RemoteClient method) (pyspectools.spectra.assignment.AssignmentSession method) Scan (class in pyspectools.ftmw_analysis) scans (pyspectools.ftmw_analysis.Batch attribute) scatter_trace() (pyspectools.ftmw_analysis.Scan method) scf (pyspectools.qchem.analysis.CalculationResult attribute) search_center_frequency() (in module pyspectools.spectra.analysis) search_experiment() (pyspectools.database.SpectralCatalog method) search_formula() (pyspectools.database.SpectralCatalog method) search_frequency() (pyspectools.database.SpectralCatalog method) (pyspectools.ftmw_analysis.Batch method) (pyspectools.spectra.assignment.AssignmentSession method) search_molecule() (in module pyspectools.spectra.analysis) (pyspectools.database.SpectralCatalog method) search_species() (pyspectools.spectra.assignment.AssignmentSession method) sec_deriv_lorentzian() (in module pyspectools.fast.lineshapes) (in module pyspectools.lineshapes) sec_deriv_peak_detection() (in module pyspectools.mmw.mmw_analysis) SecDerivLorentzian_Model (class in pyspectools.fitting) Session (class in pyspectools.spectra.assignment)

set_assignments() (pyspectools.autofit.Autofit.Line method) set_fit() (pyspectools.pypickett.MoleculeFit method) set_velocity() (pyspectools.spectra.assignment.AssignmentSession method) setup_int() (pyspectools.pypickett.MoleculeFit method) setup_par() (pyspectools.pypickett.MoleculeFit method) shep_interp() (in module pyspectools.mmw.interpolation) shots (pyspectools.ftmw_analysis.Scan attribute) simulate_catalog() (in module pyspectools.astro.analysis) simulate_spectrum() (pyspectools.spectra.assignment.AssignmentSession method) simulate_sticks() (pyspectools.spectra.assignment.AssignmentSession method) smi (pyspectools.qchem.analysis.CalculationResult attribute) (pyspectools.spectra.assignment.LineList attribute), [1] smiles (pyspectools.spectra.assignment.Transition attribute), [1] source (pyspectools.spectra.assignment.LineList attribute) (pyspectools.spectra.assignment.Transition attribute), [1] spawn_upper() (pyspectools.pypickett.QuantumNumber method) SpecConstants (class in pyspectools.models.classes) Species (class in pyspectools.qchem.multiwell) species (pyspectools.qchem.analysis.CalculationSet attribute) SpectralCatalog (class in pyspectools.database) splat_assign_spectrum() (pyspectools.spectra.assignment.AssignmentSession method) split_progression_batch() (pyspectools.ftmw_analysis.Batch method) split_zmat() (in module pyspectools.qchem.utils) stacked_plot() (in module pyspectools.figurefactory) (pyspectools.spectra.assignment.AssignmentSession method) static_comparison() (in module pyspectools.mmw.plotting_func) static_plot() (pyspectools.ftmw_analysis.AssayBatch method) strip_spines() (in module pyspectools.figurefactory) subtract_frequency() (pyspectools.ftmw_analysis.Scan method) success (pyspectools.qchem.analysis.CalculationResult attribute) sum_energies() (pyspectools.qchem.analysis.CalculationSet method)

T

T2wavenumber() (in module pyspectools.units) temp_dict (pyspectools.pypickett.GenerateCatalog attribute) temp_path (pyspectools.pypickett.GenerateCatalog attribute) temperature (pyspectools.spectra.assignment.Session attribute), [1] temps (pyspectools.qchem.multiwell.Vtst attribute) test_filtering() (in module pyspectools.mmw.mmw_analysis) TheoryCatalog (class in pyspectools.database) thermal_corrections() (in module pyspectools.units) thermo_corrections (pyspectools.qchem.analysis.CalculationResult attribute) to_dataframe() (pyspectools.spectra.assignment.LineList method) to_file() (pyspectools.ftmw_analysis.Scan method) (pyspectools.spectra.assignment.Transition method) to_ftb() (pyspectools.spectra.assignment.LineList method) to_multiwell() (pyspectools.qchem.analysis.CalculationResult method)

to_pickle() (pyspectools.ftmw_analysis.Batch method) (pyspectools.ftmw_analysis.BlackChirpFid method) (pyspectools.ftmw_analysis.Scan method) (pyspectools.spectra.assignment.LineList method) to_png() (pyspectools.qchem.analysis.CalculationResult method) to_xyz() (pyspectools.qchem.analysis.CalculationResult method) to_yml() (pyspectools.qchem.analysis.CalculationResult method) toggle_interactive() (pyspectools.pypickett.MoleculeFit method) total_energy (pyspectools.qchem.analysis.CalculationSet attribute) Transition (class in pyspectools.pypickett) (class in pyspectools.spectra.assignment) transitions (pyspectools.spectra.assignment.LineList attribute), [1] ts (pyspectools.qchem.analysis.CalculationResult attribute) tst_calc() (pyspectools.qchem.multiwell.Vtst class method) type (pyspectools.qchem.analysis.CalculationResult attribute)

U

u_A (pyspectools.qchem.analysis.CalculationResult attribute) u_B (pyspectools.qchem.analysis.CalculationResult attribute) u_C (pyspectools.qchem.analysis.CalculationResult attribute) uline (pyspectools.spectra.assignment.Transition attribute), [1] umol_gen() (pyspectools.spectra.assignment.AssignmentSession method) uncertainties (pyspectools.pypickett.AutoFitSession attribute) uncertainty (pyspectools.pypickett.Transition attribute) (pyspectools.spectra.assignment.Transition attribute)

update_database() (pyspectools.spectra.assignment.AssignmentSession method) update_line() (pyspectools.pypickett.MoleculeFit.exp_line method) update_linelist() (pyspectools.spectra.assignment.LineList method) update_parameters() (pyspectools.pypickett.MoleculeFit method) update_transition() (pyspectools.spectra.assignment.LineList method) upper (pyspectools.pypickett.QuantumNumber attribute) upper_state (pyspectools.pypickett.Transition attribute) ustate_energy (pyspectools.spectra.assignment.Transition attribute), [1]

V

v_qnos (pyspectools.spectra.assignment.Transition attribute), [1] value (pyspectools.pypickett.QuantumNumber attribute) var_file (pyspectools.spectra.assignment.Molecule attribute) VariationalDecoder (class in pyspectools.models.torch_models) VariationalSpecDecoder (class in pyspectools.models.torch_models) VarMolDetect (class in pyspectools.models.torch_models)

velocity (pyspectools.spectra.assignment.Session attribute), [1] (pyspectools.spectra.assignment.Transition attribute), [1] verbose (pyspectools.pypickett.AutoFitSession attribute) vib_energy_diagram() (in module pyspectools.figurefactory) vidw() (in module pyspectools.mmw.interpolation) Vtst (class in pyspectools.qchem.multiwell) vtst_calc() (pyspectools.qchem.multiwell.Vtst class method)

W

wavenumber2kjmol() (in module pyspectools.units) wavenumber2T() (in module pyspectools.units) weighting (pyspectools.spectra.assignment.Transition attribute), [1] width (pyspectools.pypickett.QuantumNumber attribute)

widths (pyspectools.pypickett.AutoFitSession attribute) (pyspectools.pypickett.Transition attribute) window (pyspectools.ftmw_analysis.Batch attribute) (pyspectools.ftmw_analysis.Scan attribute) within_time() (pyspectools.ftmw_analysis.Scan method)

X

xy_data (pyspectools.ftmw_analysis.BlackChirpFid attribute)

Z

zeropad (pyspectools.ftmw_analysis.Batch attribute) (pyspectools.ftmw_analysis.Scan attribute)

zpe (pyspectools.qchem.analysis.CalculationResult attribute)