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import os |
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import sys |
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import subprocess |
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os.system("pip install --upgrade gradio") |
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import os |
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import io |
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import tempfile |
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import traceback |
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import zipfile |
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from typing import List, Tuple, Dict, Any, Optional, Union |
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from abc import ABC, abstractmethod |
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from unittest.mock import MagicMock |
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from dataclasses import dataclass |
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from enum import Enum |
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import json |
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from PIL import Image |
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import gradio as gr |
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import plotly.graph_objects as go |
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from plotly.subplots import make_subplots |
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import numpy as np |
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import pandas as pd |
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import matplotlib.pyplot as plt |
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import seaborn as sns |
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from scipy.integrate import odeint |
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from scipy.optimize import curve_fit, differential_evolution |
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from sklearn.metrics import mean_squared_error, r2_score |
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from docx import Document |
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from docx.shared import Inches |
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from fpdf import FPDF |
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from fpdf.enums import XPos, YPos |
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from fastapi import FastAPI |
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import uvicorn |
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class Language(Enum): |
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ES = "Español" |
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EN = "English" |
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PT = "Português" |
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FR = "Français" |
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DE = "Deutsch" |
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ZH = "中文" |
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JA = "日本語" |
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TRANSLATIONS = { |
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Language.ES: { |
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"title": "🔬 Analizador de Cinéticas de Bioprocesos", |
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"subtitle": "Análisis avanzado de modelos matemáticos biotecnológicos", |
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"welcome": "Bienvenido al Analizador de Cinéticas", |
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"upload": "Sube tu archivo Excel (.xlsx)", |
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"select_models": "Modelos a Probar", |
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"analysis_mode": "Modo de Análisis", |
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"analyze": "Analizar y Graficar", |
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"results": "Resultados", |
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"download": "Descargar", |
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"biomass": "Biomasa", |
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"substrate": "Sustrato", |
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"product": "Producto", |
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"time": "Tiempo", |
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"parameters": "Parámetros", |
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"model_comparison": "Comparación de Modelos", |
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"dark_mode": "Modo Oscuro", |
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"light_mode": "Modo Claro", |
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"language": "Idioma", |
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"theory": "Teoría y Modelos", |
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"guide": "Guía de Uso", |
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"api_docs": "Documentación API" |
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}, |
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Language.EN: { |
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"title": "🔬 Bioprocess Kinetics Analyzer", |
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"subtitle": "Advanced analysis of biotechnological mathematical models", |
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"welcome": "Welcome to the Kinetics Analyzer", |
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"upload": "Upload your Excel file (.xlsx)", |
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"select_models": "Models to Test", |
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"analysis_mode": "Analysis Mode", |
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"analyze": "Analyze and Plot", |
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"results": "Results", |
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"download": "Download", |
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"biomass": "Biomass", |
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"substrate": "Substrate", |
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"product": "Product", |
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"time": "Time", |
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"parameters": "Parameters", |
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"model_comparison": "Model Comparison", |
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"dark_mode": "Dark Mode", |
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"light_mode": "Light Mode", |
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"language": "Language", |
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"theory": "Theory and Models", |
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"guide": "User Guide", |
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"api_docs": "API Documentation" |
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}, |
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} |
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C_TIME = 'tiempo' |
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C_BIOMASS = 'biomass' |
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C_SUBSTRATE = 'substrate' |
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C_PRODUCT = 'product' |
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C_OXYGEN = 'oxygen' |
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C_CO2 = 'co2' |
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C_PH = 'ph' |
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COMPONENTS = [C_BIOMASS, C_SUBSTRATE, C_PRODUCT] |
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THEMES = { |
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"light": gr.themes.Soft( |
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primary_hue="blue", |
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secondary_hue="sky", |
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neutral_hue="gray", |
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font=[gr.themes.GoogleFont("Inter"), "ui-sans-serif", "sans-serif"] |
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), |
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"dark": gr.themes.Base( |
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primary_hue="blue", |
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secondary_hue="cyan", |
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neutral_hue="slate", |
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font=[gr.themes.GoogleFont("Inter"), "ui-sans-serif", "sans-serif"] |
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).set( |
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body_background_fill="*neutral_950", |
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body_background_fill_dark="*neutral_950", |
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button_primary_background_fill="*primary_600", |
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button_primary_background_fill_hover="*primary_700", |
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) |
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} |
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class KineticModel(ABC): |
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def __init__(self, name: str, display_name: str, param_names: List[str], |
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description: str = "", equation: str = "", reference: str = ""): |
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self.name = name |
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self.display_name = display_name |
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self.param_names = param_names |
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self.num_params = len(param_names) |
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self.description = description |
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self.equation = equation |
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self.reference = reference |
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@abstractmethod |
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray: |
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pass |
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def diff_function(self, X: float, t: float, params: List[float]) -> float: |
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return 0.0 |
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@abstractmethod |
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]: |
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pass |
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@abstractmethod |
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]: |
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pass |
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class LogisticModel(KineticModel): |
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def __init__(self): |
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super().__init__( |
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"logistic", |
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"Logístico", |
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["X0", "Xm", "μm"], |
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"Modelo de crecimiento logístico clásico para poblaciones limitadas", |
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r"X(t) = \frac{X_0 X_m e^{\mu_m t}}{X_m - X_0 + X_0 e^{\mu_m t}}", |
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"Verhulst (1838)" |
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) |
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray: |
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X0, Xm, um = params |
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if Xm <= 0 or X0 <= 0 or Xm < X0: |
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return np.full_like(t, np.nan) |
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exp_arg = np.clip(um * t, -700, 700) |
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term_exp = np.exp(exp_arg) |
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denominator = Xm - X0 + X0 * term_exp |
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denominator = np.where(denominator == 0, 1e-9, denominator) |
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return (X0 * term_exp * Xm) / denominator |
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def diff_function(self, X: float, t: float, params: List[float]) -> float: |
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_, Xm, um = params |
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return um * X * (1 - X / Xm) if Xm > 0 else 0.0 |
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]: |
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return [ |
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biomass[0] if len(biomass) > 0 and biomass[0] > 1e-6 else 1e-3, |
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max(biomass) if len(biomass) > 0 else 1.0, |
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0.1 |
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] |
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]: |
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initial_biomass = biomass[0] if len(biomass) > 0 else 1e-9 |
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max_biomass = max(biomass) if len(biomass) > 0 else 1.0 |
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return ([1e-9, initial_biomass, 1e-9], [max_biomass * 1.2, max_biomass * 5, np.inf]) |
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class GompertzModel(KineticModel): |
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def __init__(self): |
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super().__init__( |
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"gompertz", |
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"Gompertz", |
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["Xm", "μm", "λ"], |
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"Modelo de crecimiento asimétrico con fase lag", |
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r"X(t) = X_m \exp\left(-\exp\left(\frac{\mu_m e}{X_m}(\lambda-t)+1\right)\right)", |
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"Gompertz (1825)" |
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) |
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray: |
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Xm, um, lag = params |
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if Xm <= 0 or um <= 0: |
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return np.full_like(t, np.nan) |
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exp_term = (um * np.e / Xm) * (lag - t) + 1 |
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exp_term_clipped = np.clip(exp_term, -700, 700) |
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return Xm * np.exp(-np.exp(exp_term_clipped)) |
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def diff_function(self, X: float, t: float, params: List[float]) -> float: |
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Xm, um, lag = params |
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k_val = um * np.e / Xm |
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u_val = k_val * (lag - t) + 1 |
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u_val_clipped = np.clip(u_val, -np.inf, 700) |
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return X * k_val * np.exp(u_val_clipped) if Xm > 0 and X > 0 else 0.0 |
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]: |
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return [ |
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max(biomass) if len(biomass) > 0 else 1.0, |
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0.1, |
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time[np.argmax(np.gradient(biomass))] if len(biomass) > 1 else 0 |
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] |
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]: |
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initial_biomass = min(biomass) if len(biomass) > 0 else 1e-9 |
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max_biomass = max(biomass) if len(biomass) > 0 else 1.0 |
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return ([max(1e-9, initial_biomass), 1e-9, 0], [max_biomass * 5, np.inf, max(time) if len(time) > 0 else 1]) |
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class MoserModel(KineticModel): |
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def __init__(self): |
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super().__init__( |
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"moser", |
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"Moser", |
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["Xm", "μm", "Ks"], |
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"Modelo exponencial simple de Moser", |
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r"X(t) = X_m (1 - e^{-\mu_m (t - K_s)})", |
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"Moser (1958)" |
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) |
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray: |
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Xm, um, Ks = params |
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return Xm * (1 - np.exp(-um * (t - Ks))) if Xm > 0 and um > 0 else np.full_like(t, np.nan) |
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def diff_function(self, X: float, t: float, params: List[float]) -> float: |
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Xm, um, _ = params |
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return um * (Xm - X) if Xm > 0 else 0.0 |
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]: |
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return [max(biomass) if len(biomass) > 0 else 1.0, 0.1, 0] |
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]: |
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initial_biomass = min(biomass) if len(biomass) > 0 else 1e-9 |
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max_biomass = max(biomass) if len(biomass) > 0 else 1.0 |
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return ([max(1e-9, initial_biomass), 1e-9, -np.inf], [max_biomass * 5, np.inf, np.inf]) |
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class BaranyiModel(KineticModel): |
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def __init__(self): |
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super().__init__( |
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"baranyi", |
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"Baranyi", |
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["X0", "Xm", "μm", "λ"], |
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"Modelo de Baranyi con fase lag explícita", |
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r"X(t) = X_m / [1 + ((X_m/X_0) - 1) \exp(-\mu_m A(t))]", |
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"Baranyi & Roberts (1994)" |
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) |
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray: |
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X0, Xm, um, lag = params |
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if X0 <= 0 or Xm <= X0 or um <= 0 or lag < 0: |
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return np.full_like(t, np.nan) |
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A_t = t + (1 / um) * np.log(np.exp(-um * t) + np.exp(-um * lag) - np.exp(-um * (t + lag))) |
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exp_um_At = np.exp(np.clip(um * A_t, -700, 700)) |
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numerator = Xm |
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denominator = 1 + ((Xm / X0) - 1) * (1 / exp_um_At) |
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return numerator / np.where(denominator == 0, 1e-9, denominator) |
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]: |
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return [ |
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biomass[0] if len(biomass) > 0 and biomass[0] > 1e-6 else 1e-3, |
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max(biomass) if len(biomass) > 0 else 1.0, |
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0.1, |
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time[np.argmax(np.gradient(biomass))] if len(biomass) > 1 else 0.0 |
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] |
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]: |
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initial_biomass = biomass[0] if len(biomass) > 0 else 1e-9 |
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max_biomass = max(biomass) if len(biomass) > 0 else 1.0 |
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return ([1e-9, max(1e-9, initial_biomass), 1e-9, 0], [max_biomass * 1.2, max_biomass * 10, np.inf, max(time) if len(time) > 0 else 1]) |
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class MonodModel(KineticModel): |
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def __init__(self): |
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super().__init__( |
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"monod", |
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"Monod", |
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["μmax", "Ks", "Y", "m"], |
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"Modelo de Monod con mantenimiento celular", |
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r"\mu = \frac{\mu_{max} \cdot S}{K_s + S} - m", |
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"Monod (1949)" |
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) |
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray: |
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μmax, Ks, Y, m = params |
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return np.full_like(t, np.nan) |
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def diff_function(self, X: float, t: float, params: List[float]) -> float: |
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μmax, Ks, Y, m = params |
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S = 10.0 |
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μ = (μmax * S / (Ks + S)) - m |
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return μ * X |
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]: |
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return [0.5, 0.1, 0.5, 0.01] |
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]: |
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return ([0.01, 0.001, 0.1, 0.0], [2.0, 5.0, 1.0, 0.1]) |
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class ContoisModel(KineticModel): |
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def __init__(self): |
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super().__init__( |
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"contois", |
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"Contois", |
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["μmax", "Ksx", "Y", "m"], |
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"Modelo de Contois para alta densidad celular", |
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r"\mu = \frac{\mu_{max} \cdot S}{K_{sx} \cdot X + S} - m", |
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"Contois (1959)" |
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) |
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray: |
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return np.full_like(t, np.nan) |
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def diff_function(self, X: float, t: float, params: List[float]) -> float: |
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μmax, Ksx, Y, m = params |
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S = 10.0 |
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μ = (μmax * S / (Ksx * X + S)) - m |
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return μ * X |
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]: |
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return [0.5, 0.5, 0.5, 0.01] |
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]: |
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return ([0.01, 0.01, 0.1, 0.0], [2.0, 10.0, 1.0, 0.1]) |
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class AndrewsModel(KineticModel): |
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def __init__(self): |
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super().__init__( |
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"andrews", |
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"Andrews (Haldane)", |
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["μmax", "Ks", "Ki", "Y", "m"], |
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"Modelo de inhibición por sustrato", |
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r"\mu = \frac{\mu_{max} \cdot S}{K_s + S + \frac{S^2}{K_i}} - m", |
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"Andrews (1968)" |
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) |
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray: |
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return np.full_like(t, np.nan) |
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def diff_function(self, X: float, t: float, params: List[float]) -> float: |
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μmax, Ks, Ki, Y, m = params |
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S = 10.0 |
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μ = (μmax * S / (Ks + S + S**2/Ki)) - m |
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return μ * X |
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]: |
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return [0.5, 0.1, 50.0, 0.5, 0.01] |
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]: |
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return ([0.01, 0.001, 1.0, 0.1, 0.0], [2.0, 5.0, 200.0, 1.0, 0.1]) |
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class TessierModel(KineticModel): |
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def __init__(self): |
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super().__init__( |
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"tessier", |
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"Tessier", |
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["μmax", "Ks", "X0"], |
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"Modelo exponencial de Tessier", |
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r"\mu = \mu_{max} \cdot (1 - e^{-S/K_s})", |
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"Tessier (1942)" |
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) |
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray: |
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μmax, Ks, X0 = params |
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|
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return X0 * np.exp(μmax * t * 0.5) |
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def diff_function(self, X: float, t: float, params: List[float]) -> float: |
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μmax, Ks, X0 = params |
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return μmax * X * 0.5 |
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]: |
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return [0.5, 1.0, biomass[0] if len(biomass) > 0 else 0.1] |
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|
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]: |
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return ([0.01, 0.1, 1e-9], [2.0, 10.0, 1.0]) |
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class RichardsModel(KineticModel): |
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def __init__(self): |
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super().__init__( |
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"richards", |
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"Richards", |
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["A", "μm", "λ", "ν", "X0"], |
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"Modelo generalizado de Richards", |
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r"X(t) = A \cdot [1 + \nu \cdot e^{-\mu_m(t-\lambda)}]^{-1/\nu}", |
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"Richards (1959)" |
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) |
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|
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray: |
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A, μm, λ, ν, X0 = params |
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if A <= 0 or μm <= 0 or ν <= 0: |
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return np.full_like(t, np.nan) |
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exp_term = np.exp(-μm * (t - λ)) |
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return A * (1 + ν * exp_term) ** (-1/ν) |
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|
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]: |
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return [ |
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max(biomass) if len(biomass) > 0 else 1.0, |
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0.5, |
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time[len(time)//4] if len(time) > 0 else 1.0, |
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1.0, |
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biomass[0] if len(biomass) > 0 else 0.1 |
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] |
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|
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]: |
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max_biomass = max(biomass) if len(biomass) > 0 else 10.0 |
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max_time = max(time) if len(time) > 0 else 100.0 |
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return ( |
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[0.1, 0.01, 0.0, 0.1, 1e-9], |
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[max_biomass * 2, 5.0, max_time, 10.0, max_biomass] |
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) |
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|
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class StannardModel(KineticModel): |
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def __init__(self): |
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super().__init__( |
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"stannard", |
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"Stannard", |
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["Xm", "μm", "λ", "α"], |
|
"Modelo de Stannard modificado", |
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r"X(t) = X_m \cdot [1 - e^{-\mu_m(t-\lambda)^\alpha}]", |
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"Stannard et al. (1985)" |
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) |
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|
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray: |
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Xm, μm, λ, α = params |
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if Xm <= 0 or μm <= 0 or α <= 0: |
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return np.full_like(t, np.nan) |
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t_shifted = np.maximum(t - λ, 0) |
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return Xm * (1 - np.exp(-μm * t_shifted ** α)) |
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|
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]: |
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return [ |
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max(biomass) if len(biomass) > 0 else 1.0, |
|
0.5, |
|
0.0, |
|
1.0 |
|
] |
|
|
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]: |
|
max_biomass = max(biomass) if len(biomass) > 0 else 10.0 |
|
max_time = max(time) if len(time) > 0 else 100.0 |
|
return ([0.1, 0.01, -max_time/10, 0.1], [max_biomass * 2, 5.0, max_time/2, 3.0]) |
|
|
|
|
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class HuangModel(KineticModel): |
|
def __init__(self): |
|
super().__init__( |
|
"huang", |
|
"Huang", |
|
["Xm", "μm", "λ", "n", "m"], |
|
"Modelo de Huang para fase lag variable", |
|
r"X(t) = X_m \cdot \frac{1}{1 + e^{-\mu_m(t-\lambda-m/n)}}", |
|
"Huang (2008)" |
|
) |
|
|
|
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray: |
|
Xm, μm, λ, n, m = params |
|
if Xm <= 0 or μm <= 0 or n <= 0: |
|
return np.full_like(t, np.nan) |
|
return Xm / (1 + np.exp(-μm * (t - λ - m/n))) |
|
|
|
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]: |
|
return [ |
|
max(biomass) if len(biomass) > 0 else 1.0, |
|
0.5, |
|
time[len(time)//4] if len(time) > 0 else 1.0, |
|
1.0, |
|
0.5 |
|
] |
|
|
|
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]: |
|
max_biomass = max(biomass) if len(biomass) > 0 else 10.0 |
|
max_time = max(time) if len(time) > 0 else 100.0 |
|
return ( |
|
[0.1, 0.01, 0.0, 0.1, 0.0], |
|
[max_biomass * 2, 5.0, max_time/2, 10.0, 5.0] |
|
) |
|
|
|
|
|
AVAILABLE_MODELS: Dict[str, KineticModel] = { |
|
model.name: model for model in [ |
|
LogisticModel(), |
|
GompertzModel(), |
|
MoserModel(), |
|
BaranyiModel(), |
|
MonodModel(), |
|
ContoisModel(), |
|
AndrewsModel(), |
|
TessierModel(), |
|
RichardsModel(), |
|
StannardModel(), |
|
HuangModel() |
|
] |
|
} |
|
|
|
|
|
class BioprocessFitter: |
|
def __init__(self, kinetic_model: KineticModel, maxfev: int = 50000, |
|
use_differential_evolution: bool = False): |
|
self.model = kinetic_model |
|
self.maxfev = maxfev |
|
self.use_differential_evolution = use_differential_evolution |
|
self.params: Dict[str, Dict[str, float]] = {c: {} for c in COMPONENTS} |
|
self.r2: Dict[str, float] = {} |
|
self.rmse: Dict[str, float] = {} |
|
self.mae: Dict[str, float] = {} |
|
self.aic: Dict[str, float] = {} |
|
self.bic: Dict[str, float] = {} |
|
self.data_time: Optional[np.ndarray] = None |
|
self.data_means: Dict[str, Optional[np.ndarray]] = {c: None for c in COMPONENTS} |
|
self.data_stds: Dict[str, Optional[np.ndarray]] = {c: None for c in COMPONENTS} |
|
|
|
def _get_biomass_at_t(self, t: np.ndarray, p: List[float]) -> np.ndarray: |
|
return self.model.model_function(t, *p) |
|
|
|
def _get_initial_biomass(self, p: List[float]) -> float: |
|
if not p: return 0.0 |
|
if any(k in self.model.param_names for k in ["Xo", "X0"]): |
|
try: |
|
idx = self.model.param_names.index("Xo") if "Xo" in self.model.param_names else self.model.param_names.index("X0") |
|
return p[idx] |
|
except (ValueError, IndexError): pass |
|
return float(self.model.model_function(np.array([0]), *p)[0]) |
|
|
|
def _calc_integral(self, t: np.ndarray, p: List[float]) -> Tuple[np.ndarray, np.ndarray]: |
|
X_t = self._get_biomass_at_t(t, p) |
|
if np.any(np.isnan(X_t)): return np.full_like(t, np.nan), np.full_like(t, np.nan) |
|
integral_X = np.zeros_like(X_t) |
|
if len(t) > 1: |
|
dt = np.diff(t, prepend=t[0] - (t[1] - t[0] if len(t) > 1 else 1)) |
|
integral_X = np.cumsum(X_t * dt) |
|
return integral_X, X_t |
|
|
|
def substrate(self, t: np.ndarray, so: float, p_c: float, q: float, bio_p: List[float]) -> np.ndarray: |
|
integral, X_t = self._calc_integral(t, bio_p) |
|
X0 = self._get_initial_biomass(bio_p) |
|
return so - p_c * (X_t - X0) - q * integral |
|
|
|
def product(self, t: np.ndarray, po: float, alpha: float, beta: float, bio_p: List[float]) -> np.ndarray: |
|
integral, X_t = self._calc_integral(t, bio_p) |
|
X0 = self._get_initial_biomass(bio_p) |
|
return po + alpha * (X_t - X0) + beta * integral |
|
|
|
def process_data_from_df(self, df: pd.DataFrame) -> None: |
|
try: |
|
time_col = [c for c in df.columns if c[1].strip().lower() == C_TIME][0] |
|
self.data_time = df[time_col].dropna().to_numpy() |
|
min_len = len(self.data_time) |
|
|
|
def extract(name: str) -> Tuple[np.ndarray, np.ndarray]: |
|
cols = [c for c in df.columns if c[1].strip().lower() == name.lower()] |
|
if not cols: return np.array([]), np.array([]) |
|
reps = [df[c].dropna().values[:min_len] for c in cols] |
|
reps = [r for r in reps if len(r) == min_len] |
|
if not reps: return np.array([]), np.array([]) |
|
arr = np.array(reps) |
|
mean = np.mean(arr, axis=0) |
|
std = np.std(arr, axis=0, ddof=1) if arr.shape[0] > 1 else np.zeros_like(mean) |
|
return mean, std |
|
|
|
self.data_means[C_BIOMASS], self.data_stds[C_BIOMASS] = extract('Biomasa') |
|
self.data_means[C_SUBSTRATE], self.data_stds[C_SUBSTRATE] = extract('Sustrato') |
|
self.data_means[C_PRODUCT], self.data_stds[C_PRODUCT] = extract('Producto') |
|
except (IndexError, KeyError) as e: |
|
raise ValueError(f"Estructura de DataFrame inválida. Error: {e}") |
|
|
|
def _calculate_metrics(self, y_true: np.ndarray, y_pred: np.ndarray, |
|
n_params: int) -> Dict[str, float]: |
|
"""Calcula métricas adicionales de bondad de ajuste""" |
|
n = len(y_true) |
|
residuals = y_true - y_pred |
|
ss_res = np.sum(residuals**2) |
|
ss_tot = np.sum((y_true - np.mean(y_true))**2) |
|
|
|
r2 = 1 - (ss_res / ss_tot) if ss_tot > 0 else 0 |
|
rmse = np.sqrt(ss_res / n) |
|
mae = np.mean(np.abs(residuals)) |
|
|
|
|
|
if n > n_params + 1: |
|
aic = n * np.log(ss_res/n) + 2 * n_params |
|
bic = n * np.log(ss_res/n) + n_params * np.log(n) |
|
else: |
|
aic = bic = np.inf |
|
|
|
return { |
|
'r2': r2, |
|
'rmse': rmse, |
|
'mae': mae, |
|
'aic': aic, |
|
'bic': bic |
|
} |
|
|
|
def _fit_component_de(self, func, t, data, bounds, *args): |
|
"""Ajuste usando evolución diferencial para optimización global""" |
|
def objective(params): |
|
try: |
|
pred = func(t, *params, *args) |
|
if np.any(np.isnan(pred)): |
|
return 1e10 |
|
return np.sum((data - pred)**2) |
|
except: |
|
return 1e10 |
|
|
|
result = differential_evolution(objective, bounds=list(zip(*bounds)), |
|
maxiter=1000, seed=42) |
|
if result.success: |
|
popt = result.x |
|
pred = func(t, *popt, *args) |
|
metrics = self._calculate_metrics(data, pred, len(popt)) |
|
return list(popt), metrics |
|
return None, {'r2': np.nan, 'rmse': np.nan, 'mae': np.nan, |
|
'aic': np.nan, 'bic': np.nan} |
|
|
|
def _fit_component(self, func, t, data, p0, bounds, sigma=None, *args): |
|
try: |
|
if self.use_differential_evolution: |
|
return self._fit_component_de(func, t, data, bounds, *args) |
|
|
|
if sigma is not None: |
|
sigma = np.where(sigma == 0, 1e-9, sigma) |
|
|
|
popt, _ = curve_fit(func, t, data, p0, bounds=bounds, |
|
maxfev=self.maxfev, ftol=1e-9, xtol=1e-9, |
|
sigma=sigma, absolute_sigma=bool(sigma is not None)) |
|
|
|
pred = func(t, *popt, *args) |
|
if np.any(np.isnan(pred)): |
|
return None, {'r2': np.nan, 'rmse': np.nan, 'mae': np.nan, |
|
'aic': np.nan, 'bic': np.nan} |
|
|
|
metrics = self._calculate_metrics(data, pred, len(popt)) |
|
return list(popt), metrics |
|
|
|
except (RuntimeError, ValueError): |
|
return None, {'r2': np.nan, 'rmse': np.nan, 'mae': np.nan, |
|
'aic': np.nan, 'bic': np.nan} |
|
|
|
def fit_all_models(self) -> None: |
|
t, bio_m, bio_s = self.data_time, self.data_means[C_BIOMASS], self.data_stds[C_BIOMASS] |
|
if t is None or bio_m is None or len(bio_m) == 0: return |
|
popt_bio = self._fit_biomass_model(t, bio_m, bio_s) |
|
if popt_bio: |
|
bio_p = list(self.params[C_BIOMASS].values()) |
|
if self.data_means[C_SUBSTRATE] is not None and len(self.data_means[C_SUBSTRATE]) > 0: |
|
self._fit_substrate_model(t, self.data_means[C_SUBSTRATE], self.data_stds[C_SUBSTRATE], bio_p) |
|
if self.data_means[C_PRODUCT] is not None and len(self.data_means[C_PRODUCT]) > 0: |
|
self._fit_product_model(t, self.data_means[C_PRODUCT], self.data_stds[C_PRODUCT], bio_p) |
|
|
|
def _fit_biomass_model(self, t, data, std): |
|
p0, bounds = self.model.get_initial_params(t, data), self.model.get_param_bounds(t, data) |
|
popt, metrics = self._fit_component(self.model.model_function, t, data, p0, bounds, std) |
|
if popt: |
|
self.params[C_BIOMASS] = dict(zip(self.model.param_names, popt)) |
|
self.r2[C_BIOMASS] = metrics['r2'] |
|
self.rmse[C_BIOMASS] = metrics['rmse'] |
|
self.mae[C_BIOMASS] = metrics['mae'] |
|
self.aic[C_BIOMASS] = metrics['aic'] |
|
self.bic[C_BIOMASS] = metrics['bic'] |
|
return popt |
|
|
|
def _fit_substrate_model(self, t, data, std, bio_p): |
|
p0, b = [data[0], 0.1, 0.01], ([0, -np.inf, -np.inf], [np.inf, np.inf, np.inf]) |
|
popt, metrics = self._fit_component(lambda t, so, p, q: self.substrate(t, so, p, q, bio_p), t, data, p0, b, std) |
|
if popt: |
|
self.params[C_SUBSTRATE] = {'So': popt[0], 'p': popt[1], 'q': popt[2]} |
|
self.r2[C_SUBSTRATE] = metrics['r2'] |
|
self.rmse[C_SUBSTRATE] = metrics['rmse'] |
|
self.mae[C_SUBSTRATE] = metrics['mae'] |
|
self.aic[C_SUBSTRATE] = metrics['aic'] |
|
self.bic[C_SUBSTRATE] = metrics['bic'] |
|
|
|
def _fit_product_model(self, t, data, std, bio_p): |
|
p0, b = [data[0] if len(data)>0 else 0, 0.1, 0.01], ([0, -np.inf, -np.inf], [np.inf, np.inf, np.inf]) |
|
popt, metrics = self._fit_component(lambda t, po, a, b: self.product(t, po, a, b, bio_p), t, data, p0, b, std) |
|
if popt: |
|
self.params[C_PRODUCT] = {'Po': popt[0], 'alpha': popt[1], 'beta': popt[2]} |
|
self.r2[C_PRODUCT] = metrics['r2'] |
|
self.rmse[C_PRODUCT] = metrics['rmse'] |
|
self.mae[C_PRODUCT] = metrics['mae'] |
|
self.aic[C_PRODUCT] = metrics['aic'] |
|
self.bic[C_PRODUCT] = metrics['bic'] |
|
|
|
def system_ode(self, y, t, bio_p, sub_p, prod_p): |
|
X, _, _ = y |
|
dXdt = self.model.diff_function(X, t, bio_p) |
|
return [dXdt, -sub_p.get('p',0)*dXdt - sub_p.get('q',0)*X, prod_p.get('alpha',0)*dXdt + prod_p.get('beta',0)*X] |
|
|
|
def solve_odes(self, t_fine): |
|
p = self.params |
|
bio_d, sub_d, prod_d = p[C_BIOMASS], p[C_SUBSTRATE], p[C_PRODUCT] |
|
if not bio_d: return None, None, None |
|
try: |
|
bio_p = list(bio_d.values()) |
|
y0 = [self._get_initial_biomass(bio_p), sub_d.get('So',0), prod_d.get('Po',0)] |
|
sol = odeint(self.system_ode, y0, t_fine, args=(bio_p, sub_d, prod_d)) |
|
return sol[:, 0], sol[:, 1], sol[:, 2] |
|
except: |
|
return None, None, None |
|
|
|
def _generate_fine_time_grid(self, t_exp): |
|
return np.linspace(min(t_exp), max(t_exp), 500) if t_exp is not None and len(t_exp) > 1 else np.array([]) |
|
|
|
def get_model_curves_for_plot(self, t_fine, use_diff): |
|
if use_diff and self.model.diff_function(1, 1, [1]*self.model.num_params) != 0: |
|
return self.solve_odes(t_fine) |
|
X, S, P = None, None, None |
|
if self.params[C_BIOMASS]: |
|
bio_p = list(self.params[C_BIOMASS].values()) |
|
X = self.model.model_function(t_fine, *bio_p) |
|
if self.params[C_SUBSTRATE]: |
|
S = self.substrate(t_fine, *list(self.params[C_SUBSTRATE].values()), bio_p) |
|
if self.params[C_PRODUCT]: |
|
P = self.product(t_fine, *list(self.params[C_PRODUCT].values()), bio_p) |
|
return X, S, P |
|
|
|
|
|
|
|
def format_number(value: Any, decimals: int) -> str: |
|
"""Formatea un número para su visualización""" |
|
if not isinstance(value, (int, float, np.number)) or pd.isna(value): |
|
return "" if pd.isna(value) else str(value) |
|
|
|
decimals = int(decimals) |
|
|
|
if decimals == 0: |
|
if 0 < abs(value) < 1: |
|
return f"{value:.2e}" |
|
else: |
|
return str(int(round(value, 0))) |
|
|
|
return str(round(value, decimals)) |
|
|
|
|
|
|
|
def create_interactive_plot(plot_config: Dict, models_results: List[Dict], |
|
selected_component: str = "all") -> go.Figure: |
|
"""Crea un gráfico interactivo mejorado con Plotly""" |
|
time_exp = plot_config['time_exp'] |
|
time_fine = np.linspace(min(time_exp), max(time_exp), 500) |
|
|
|
|
|
if selected_component == "all": |
|
fig = make_subplots( |
|
rows=3, cols=1, |
|
subplot_titles=('Biomasa', 'Sustrato', 'Producto'), |
|
vertical_spacing=0.08, |
|
shared_xaxes=True |
|
) |
|
components_to_plot = [C_BIOMASS, C_SUBSTRATE, C_PRODUCT] |
|
rows = [1, 2, 3] |
|
else: |
|
fig = go.Figure() |
|
components_to_plot = [selected_component] |
|
rows = [None] |
|
|
|
|
|
colors = ['#1f77b4', '#ff7f0e', '#2ca02c', '#d62728', '#9467bd', |
|
'#8c564b', '#e377c2', '#7f7f7f', '#bcbd22', '#17becf'] |
|
|
|
|
|
for comp, row in zip(components_to_plot, rows): |
|
data_exp = plot_config.get(f'{comp}_exp') |
|
data_std = plot_config.get(f'{comp}_std') |
|
|
|
if data_exp is not None: |
|
error_y = dict( |
|
type='data', |
|
array=data_std, |
|
visible=True |
|
) if data_std is not None and np.any(data_std > 0) else None |
|
|
|
trace = go.Scatter( |
|
x=time_exp, |
|
y=data_exp, |
|
mode='markers', |
|
name=f'{comp.capitalize()} (Experimental)', |
|
marker=dict(size=10, symbol='circle'), |
|
error_y=error_y, |
|
legendgroup=comp, |
|
showlegend=True |
|
) |
|
|
|
if selected_component == "all": |
|
fig.add_trace(trace, row=row, col=1) |
|
else: |
|
fig.add_trace(trace) |
|
|
|
|
|
for i, res in enumerate(models_results): |
|
color = colors[i % len(colors)] |
|
model_name = AVAILABLE_MODELS[res["name"]].display_name |
|
|
|
for comp, row, key in zip(components_to_plot, rows, ['X', 'S', 'P']): |
|
if res.get(key) is not None: |
|
trace = go.Scatter( |
|
x=time_fine, |
|
y=res[key], |
|
mode='lines', |
|
name=f'{model_name} - {comp.capitalize()}', |
|
line=dict(color=color, width=2), |
|
legendgroup=f'{res["name"]}_{comp}', |
|
showlegend=True |
|
) |
|
|
|
if selected_component == "all": |
|
fig.add_trace(trace, row=row, col=1) |
|
else: |
|
fig.add_trace(trace) |
|
|
|
|
|
theme = plot_config.get('theme', 'light') |
|
template = "plotly_white" if theme == 'light' else "plotly_dark" |
|
|
|
fig.update_layout( |
|
title=f"Análisis de Cinéticas: {plot_config.get('exp_name', '')}", |
|
template=template, |
|
hovermode='x unified', |
|
legend=dict( |
|
orientation="v", |
|
yanchor="middle", |
|
y=0.5, |
|
xanchor="left", |
|
x=1.02 |
|
), |
|
margin=dict(l=80, r=250, t=100, b=80) |
|
) |
|
|
|
|
|
if selected_component == "all": |
|
fig.update_xaxes(title_text="Tiempo", row=3, col=1) |
|
fig.update_yaxes(title_text="Biomasa (g/L)", row=1, col=1) |
|
fig.update_yaxes(title_text="Sustrato (g/L)", row=2, col=1) |
|
fig.update_yaxes(title_text="Producto (g/L)", row=3, col=1) |
|
else: |
|
fig.update_xaxes(title_text="Tiempo") |
|
labels = { |
|
C_BIOMASS: "Biomasa (g/L)", |
|
C_SUBSTRATE: "Sustrato (g/L)", |
|
C_PRODUCT: "Producto (g/L)" |
|
} |
|
fig.update_yaxes(title_text=labels.get(selected_component, "Valor")) |
|
|
|
|
|
fig.update_layout( |
|
updatemenus=[ |
|
dict( |
|
type="dropdown", |
|
showactive=True, |
|
buttons=[ |
|
dict(label="Todos los componentes", |
|
method="update", |
|
args=[{"visible": [True] * len(fig.data)}]), |
|
dict(label="Solo Biomasa", |
|
method="update", |
|
args=[{"visible": [i < len(fig.data)//3 for i in range(len(fig.data))]}]), |
|
dict(label="Solo Sustrato", |
|
method="update", |
|
args=[{"visible": [len(fig.data)//3 <= i < 2*len(fig.data)//3 for i in range(len(fig.data))]}]), |
|
dict(label="Solo Producto", |
|
method="update", |
|
args=[{"visible": [i >= 2*len(fig.data)//3 for i in range(len(fig.data))]}]), |
|
], |
|
x=0.1, |
|
y=1.15, |
|
xanchor="left", |
|
yanchor="top" |
|
) |
|
] |
|
) |
|
|
|
return fig |
|
|
|
|
|
def run_analysis(file, model_names, component, use_de, maxfev, exp_names, theme='light'): |
|
if not file: return None, pd.DataFrame(), "Error: Sube un archivo Excel." |
|
if not model_names: return None, pd.DataFrame(), "Error: Selecciona un modelo." |
|
|
|
try: |
|
xls = pd.ExcelFile(file.name) |
|
except Exception as e: |
|
return None, pd.DataFrame(), f"Error al leer archivo: {e}" |
|
|
|
results_data, msgs = [], [] |
|
models_results = [] |
|
|
|
exp_list = [n.strip() for n in exp_names.split('\n') if n.strip()] if exp_names else [] |
|
|
|
for i, sheet in enumerate(xls.sheet_names): |
|
exp_name = exp_list[i] if i < len(exp_list) else f"Hoja '{sheet}'" |
|
try: |
|
df = pd.read_excel(xls, sheet_name=sheet, header=[0,1]) |
|
reader = BioprocessFitter(list(AVAILABLE_MODELS.values())[0]) |
|
reader.process_data_from_df(df) |
|
|
|
if reader.data_time is None: |
|
msgs.append(f"WARN: Sin datos de tiempo en '{sheet}'.") |
|
continue |
|
|
|
plot_config = { |
|
'exp_name': exp_name, |
|
'time_exp': reader.data_time, |
|
'theme': theme |
|
} |
|
|
|
for c in COMPONENTS: |
|
plot_config[f'{c}_exp'] = reader.data_means[c] |
|
plot_config[f'{c}_std'] = reader.data_stds[c] |
|
|
|
t_fine = reader._generate_fine_time_grid(reader.data_time) |
|
|
|
for m_name in model_names: |
|
if m_name not in AVAILABLE_MODELS: |
|
msgs.append(f"WARN: Modelo '{m_name}' no disponible.") |
|
continue |
|
|
|
fitter = BioprocessFitter( |
|
AVAILABLE_MODELS[m_name], |
|
maxfev=int(maxfev), |
|
use_differential_evolution=use_de |
|
) |
|
fitter.data_time = reader.data_time |
|
fitter.data_means = reader.data_means |
|
fitter.data_stds = reader.data_stds |
|
fitter.fit_all_models() |
|
|
|
row = {'Experimento': exp_name, 'Modelo': fitter.model.display_name} |
|
for c in COMPONENTS: |
|
if fitter.params[c]: |
|
row.update({f'{c.capitalize()}_{k}': v for k, v in fitter.params[c].items()}) |
|
row[f'R2_{c.capitalize()}'] = fitter.r2.get(c) |
|
row[f'RMSE_{c.capitalize()}'] = fitter.rmse.get(c) |
|
row[f'MAE_{c.capitalize()}'] = fitter.mae.get(c) |
|
row[f'AIC_{c.capitalize()}'] = fitter.aic.get(c) |
|
row[f'BIC_{c.capitalize()}'] = fitter.bic.get(c) |
|
|
|
results_data.append(row) |
|
|
|
X, S, P = fitter.get_model_curves_for_plot(t_fine, False) |
|
models_results.append({ |
|
'name': m_name, |
|
'X': X, |
|
'S': S, |
|
'P': P, |
|
'params': fitter.params, |
|
'r2': fitter.r2, |
|
'rmse': fitter.rmse |
|
}) |
|
|
|
except Exception as e: |
|
msgs.append(f"ERROR en '{sheet}': {e}") |
|
traceback.print_exc() |
|
|
|
msg = "Análisis completado." + ("\n" + "\n".join(msgs) if msgs else "") |
|
df_res = pd.DataFrame(results_data).dropna(axis=1, how='all') |
|
|
|
|
|
fig = None |
|
if models_results and reader.data_time is not None: |
|
fig = create_interactive_plot(plot_config, models_results, component) |
|
|
|
return fig, df_res, msg |
|
|
|
|
|
|
|
app = FastAPI(title="Bioprocess Kinetics API", version="2.0") |
|
|
|
@app.get("/") |
|
def read_root(): |
|
return {"message": "Bioprocess Kinetics Analysis API", "version": "2.0"} |
|
|
|
@app.post("/api/analyze") |
|
async def analyze_data( |
|
data: Dict[str, List[float]], |
|
models: List[str], |
|
options: Optional[Dict[str, Any]] = None |
|
): |
|
"""Endpoint para análisis de datos cinéticos""" |
|
try: |
|
results = {} |
|
|
|
for model_name in models: |
|
if model_name not in AVAILABLE_MODELS: |
|
continue |
|
|
|
model = AVAILABLE_MODELS[model_name] |
|
fitter = BioprocessFitter(model) |
|
|
|
|
|
fitter.data_time = np.array(data['time']) |
|
fitter.data_means[C_BIOMASS] = np.array(data.get('biomass', [])) |
|
fitter.data_means[C_SUBSTRATE] = np.array(data.get('substrate', [])) |
|
fitter.data_means[C_PRODUCT] = np.array(data.get('product', [])) |
|
|
|
|
|
fitter.fit_all_models() |
|
|
|
results[model_name] = { |
|
'parameters': fitter.params, |
|
'metrics': { |
|
'r2': fitter.r2, |
|
'rmse': fitter.rmse, |
|
'mae': fitter.mae, |
|
'aic': fitter.aic, |
|
'bic': fitter.bic |
|
} |
|
} |
|
|
|
return {"status": "success", "results": results} |
|
|
|
except Exception as e: |
|
return {"status": "error", "message": str(e)} |
|
|
|
@app.get("/api/models") |
|
def get_available_models(): |
|
"""Retorna lista de modelos disponibles con su información""" |
|
models_info = {} |
|
for name, model in AVAILABLE_MODELS.items(): |
|
models_info[name] = { |
|
"display_name": model.display_name, |
|
"parameters": model.param_names, |
|
"description": model.description, |
|
"equation": model.equation, |
|
"reference": model.reference, |
|
"num_params": model.num_params |
|
} |
|
return {"models": models_info} |
|
|
|
@app.post("/api/predict") |
|
async def predict_kinetics( |
|
model_name: str, |
|
parameters: Dict[str, float], |
|
time_points: List[float] |
|
): |
|
"""Predice valores usando un modelo y parámetros específicos""" |
|
if model_name not in AVAILABLE_MODELS: |
|
return {"status": "error", "message": f"Model {model_name} not found"} |
|
|
|
try: |
|
model = AVAILABLE_MODELS[model_name] |
|
time_array = np.array(time_points) |
|
params = [parameters[name] for name in model.param_names] |
|
|
|
predictions = model.model_function(time_array, *params) |
|
|
|
return { |
|
"status": "success", |
|
"predictions": predictions.tolist(), |
|
"time_points": time_points |
|
} |
|
except Exception as e: |
|
return {"status": "error", "message": str(e)} |
|
|
|
|
|
|
|
def create_gradio_interface() -> gr.Blocks: |
|
"""Crea la interfaz mejorada con soporte multiidioma y tema""" |
|
|
|
def change_language(lang_key: str) -> Dict: |
|
"""Cambia el idioma de la interfaz""" |
|
lang = Language[lang_key] |
|
trans = TRANSLATIONS.get(lang, TRANSLATIONS[Language.ES]) |
|
|
|
return trans["title"], trans["subtitle"] |
|
|
|
|
|
MODEL_CHOICES = [(model.display_name, model.name) for model in AVAILABLE_MODELS.values()] |
|
DEFAULT_MODELS = [m.name for m in list(AVAILABLE_MODELS.values())[:4]] |
|
|
|
with gr.Blocks(theme=THEMES["light"], css=""" |
|
.gradio-container {font-family: 'Inter', sans-serif;} |
|
.theory-box {background-color: #f0f9ff; padding: 20px; border-radius: 10px; margin: 10px 0;} |
|
.dark .theory-box {background-color: #1e293b;} |
|
.model-card {border: 1px solid #e5e7eb; padding: 15px; border-radius: 8px; margin: 10px 0;} |
|
.dark .model-card {border-color: #374151;} |
|
""") as demo: |
|
|
|
|
|
current_theme = gr.State("light") |
|
current_language = gr.State("ES") |
|
|
|
|
|
with gr.Row(): |
|
with gr.Column(scale=8): |
|
title_text = gr.Markdown("# 🔬 Analizador de Cinéticas de Bioprocesos") |
|
subtitle_text = gr.Markdown("Análisis avanzado de modelos matemáticos biotecnológicos") |
|
with gr.Column(scale=2): |
|
with gr.Row(): |
|
theme_toggle = gr.Checkbox(label="🌙 Modo Oscuro", value=False) |
|
language_select = gr.Dropdown( |
|
choices=[(lang.value, lang.name) for lang in Language], |
|
value="ES", |
|
label="🌐 Idioma" |
|
) |
|
|
|
with gr.Tabs() as tabs: |
|
|
|
with gr.TabItem("📚 Teoría y Modelos"): |
|
gr.Markdown(""" |
|
## Introducción a los Modelos Cinéticos |
|
|
|
Los modelos cinéticos en biotecnología describen el comportamiento dinámico |
|
de los microorganismos durante su crecimiento. Estos modelos son fundamentales |
|
para: |
|
|
|
- **Optimización de procesos**: Determinar condiciones óptimas de operación |
|
- **Escalamiento**: Predecir comportamiento a escala industrial |
|
- **Control de procesos**: Diseñar estrategias de control efectivas |
|
- **Análisis económico**: Evaluar viabilidad de procesos |
|
""") |
|
|
|
|
|
for model_name, model in AVAILABLE_MODELS.items(): |
|
with gr.Accordion(f"📊 {model.display_name}", open=False): |
|
with gr.Row(): |
|
with gr.Column(scale=3): |
|
gr.Markdown(f""" |
|
**Descripción**: {model.description} |
|
|
|
**Ecuación**: ${model.equation}$ |
|
|
|
**Parámetros**: {', '.join(model.param_names)} |
|
|
|
**Referencia**: {model.reference} |
|
""") |
|
with gr.Column(scale=1): |
|
gr.Markdown(f""" |
|
**Características**: |
|
- Parámetros: {model.num_params} |
|
- Complejidad: {'⭐' * min(model.num_params, 5)} |
|
""") |
|
|
|
|
|
with gr.TabItem("🔬 Análisis"): |
|
with gr.Row(): |
|
with gr.Column(scale=1): |
|
file_input = gr.File( |
|
label="📁 Sube tu archivo Excel (.xlsx)", |
|
file_types=['.xlsx'] |
|
) |
|
|
|
exp_names_input = gr.Textbox( |
|
label="🏷️ Nombres de Experimentos", |
|
placeholder="Experimento 1\nExperimento 2\n...", |
|
lines=3 |
|
) |
|
|
|
model_selection_input = gr.CheckboxGroup( |
|
choices=MODEL_CHOICES, |
|
label="📊 Modelos a Probar", |
|
value=DEFAULT_MODELS |
|
) |
|
|
|
with gr.Accordion("⚙️ Opciones Avanzadas", open=False): |
|
use_de_input = gr.Checkbox( |
|
label="Usar Evolución Diferencial", |
|
value=False, |
|
info="Optimización global más robusta pero más lenta" |
|
) |
|
|
|
maxfev_input = gr.Number( |
|
label="Iteraciones máximas", |
|
value=50000 |
|
) |
|
|
|
with gr.Column(scale=2): |
|
|
|
component_selector = gr.Dropdown( |
|
choices=[ |
|
("Todos los componentes", "all"), |
|
("Solo Biomasa", C_BIOMASS), |
|
("Solo Sustrato", C_SUBSTRATE), |
|
("Solo Producto", C_PRODUCT) |
|
], |
|
value="all", |
|
label="📈 Componente a visualizar" |
|
) |
|
|
|
plot_output = gr.Plot(label="Visualización Interactiva") |
|
|
|
analyze_button = gr.Button("🚀 Analizar y Graficar", variant="primary") |
|
|
|
|
|
with gr.TabItem("📊 Resultados"): |
|
status_output = gr.Textbox( |
|
label="Estado del Análisis", |
|
interactive=False |
|
) |
|
|
|
results_table = gr.DataFrame( |
|
label="Tabla de Resultados", |
|
wrap=True |
|
) |
|
|
|
with gr.Row(): |
|
download_excel = gr.Button("📥 Descargar Excel") |
|
download_json = gr.Button("📥 Descargar JSON") |
|
api_docs_button = gr.Button("📖 Ver Documentación API") |
|
|
|
download_file = gr.File(label="Archivo descargado") |
|
|
|
|
|
with gr.TabItem("🔌 API"): |
|
gr.Markdown(""" |
|
## Documentación de la API |
|
|
|
La API REST permite integrar el análisis de cinéticas en aplicaciones externas |
|
y agentes de IA. |
|
|
|
### Endpoints disponibles: |
|
|
|
#### 1. `GET /api/models` |
|
Retorna la lista de modelos disponibles con su información. |
|
|
|
```python |
|
import requests |
|
response = requests.get("http://localhost:8000/api/models") |
|
models = response.json() |
|
``` |
|
|
|
#### 2. `POST /api/analyze` |
|
Analiza datos con los modelos especificados. |
|
|
|
```python |
|
data = { |
|
"data": { |
|
"time": [0, 1, 2, 3, 4], |
|
"biomass": [0.1, 0.3, 0.8, 1.5, 2.0], |
|
"substrate": [10, 8, 5, 2, 0.5] |
|
}, |
|
"models": ["logistic", "gompertz"], |
|
"options": {"maxfev": 50000} |
|
} |
|
response = requests.post("http://localhost:8000/api/analyze", json=data) |
|
results = response.json() |
|
``` |
|
|
|
#### 3. `POST /api/predict` |
|
Predice valores usando un modelo y parámetros específicos. |
|
|
|
```python |
|
data = { |
|
"model_name": "logistic", |
|
"parameters": {"X0": 0.1, "Xm": 10.0, "μm": 0.5}, |
|
"time_points": [0, 1, 2, 3, 4, 5] |
|
} |
|
response = requests.post("http://localhost:8000/api/predict", json=data) |
|
predictions = response.json() |
|
``` |
|
|
|
### Iniciar servidor API: |
|
```bash |
|
uvicorn script_name:app --reload --port 8000 |
|
``` |
|
""") |
|
|
|
|
|
gr.Textbox( |
|
value="uvicorn bioprocess_analyzer:app --reload --port 8000", |
|
label="Comando para iniciar API", |
|
interactive=False |
|
) |
|
|
|
|
|
|
|
def run_analysis_wrapper(file, models, component, use_de, maxfev, exp_names, theme): |
|
"""Wrapper para ejecutar el análisis""" |
|
try: |
|
return run_analysis(file, models, component, use_de, maxfev, exp_names, |
|
'dark' if theme else 'light') |
|
except Exception as e: |
|
print(f"--- ERROR EN ANÁLISIS ---\n{traceback.format_exc()}") |
|
return None, pd.DataFrame(), f"Error: {str(e)}" |
|
|
|
analyze_button.click( |
|
fn=run_analysis_wrapper, |
|
inputs=[ |
|
file_input, |
|
model_selection_input, |
|
component_selector, |
|
use_de_input, |
|
maxfev_input, |
|
exp_names_input, |
|
theme_toggle |
|
], |
|
outputs=[plot_output, results_table, status_output] |
|
) |
|
|
|
|
|
language_select.change( |
|
fn=change_language, |
|
inputs=[language_select], |
|
outputs=[title_text, subtitle_text] |
|
) |
|
|
|
|
|
def apply_theme(is_dark): |
|
return gr.Info("Tema cambiado. Los gráficos nuevos usarán el tema seleccionado.") |
|
|
|
theme_toggle.change( |
|
fn=apply_theme, |
|
inputs=[theme_toggle], |
|
outputs=[] |
|
) |
|
|
|
|
|
def download_results_excel(df): |
|
if df is None or df.empty: |
|
gr.Warning("No hay datos para descargar") |
|
return None |
|
with tempfile.NamedTemporaryFile(delete=False, suffix=".xlsx") as tmp: |
|
df.to_excel(tmp.name, index=False) |
|
return tmp.name |
|
|
|
def download_results_json(df): |
|
if df is None or df.empty: |
|
gr.Warning("No hay datos para descargar") |
|
return None |
|
with tempfile.NamedTemporaryFile(delete=False, suffix=".json") as tmp: |
|
df.to_json(tmp.name, orient='records', indent=2) |
|
return tmp.name |
|
|
|
download_excel.click( |
|
fn=download_results_excel, |
|
inputs=[results_table], |
|
outputs=[download_file] |
|
) |
|
|
|
download_json.click( |
|
fn=download_results_json, |
|
inputs=[results_table], |
|
outputs=[download_file] |
|
) |
|
|
|
return demo |
|
|
|
|
|
|
|
if __name__ == '__main__': |
|
|
|
gradio_app = create_gradio_interface() |
|
gradio_app.launch(share=True, debug=True) |